4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]-2,5-dihydropyrimidin-2-imine

• ChemBase编号: 5845
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: C1COCCN1c1ccc(cc1)/N=C\1/N=C(CC=N1)c1sc(nc1C)N
• Canonical SMILES: Nc1nc(c(s1)C1=N/C(=N/c2ccc(cc2)N2CCOCC2)/N=CC1)C
• InChI: InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18+
• InChIKey: RPSZSAKYXPWBRR-RELWKKBWSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]-2,5-dihydropyrimidin-2-imine; 4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-2,5-dihydropyrimidin-4-yl]-1,3-thiazol-2-amine
• IUPAC传统名: 4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]-5H-pyrimidin-2-imine; 4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-5H-pyrimidin-4-yl]-1,3-thiazol-2-amine
• 别名: 5-[2,5-Dihydro-2-[[4-(4-morpholinyl)phenyl]imino]-4-pyrimidinyl]-4-methyl-2-thiazolamine; CYC-116; 4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE

登记号

• CAS号: 1059105-22-4
• PubChem SID: 99444690; 160969272
• PubChem CID: 11840966

理论计算性质

JChem

• Acid pKa: 12.624168
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9945294
• LogD (pH = 7.4): 2.0210578
• Log P: 2.0214097
• 摩尔折射率: 105.3427 cm^3
• 极化性: 37.876816 Å^3
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.46
• LOG S: -3.83
• 溶解度: 5.40e-02 g/l

详细说明

DrugBank - DB08219

Drug information: experimental

Toronto Research Chemicals - C987730

An Aurora kinase inhibitor, used to treat patients with advanced solid tumors.

参考文献

• Carlson, H., et al.: Mol. Pharmacol., 57, 213 (2000)
• Hou, T., et al.: Curr. Pharm. Des., 10, 1011 (2000)
• Verdonk, M., et al.: J. Med. Chem., 48, 6504 (2000)