4-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine

• ChemBase编号: 5205
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c1nc(nc(c1)c1c(nc(s1)C)C)Nc1ccc(cc1)N(C)C
• Canonical SMILES: Cc1nc(c(s1)c1ccnc(n1)Nc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)
• InChIKey: FGGSNQOBRJVAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine
• IUPAC传统名: 4-N-[4-(dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-1-N,1-N-dimethylbenzene-1,4-diamine
• 别名: N-[4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-N',N'-DIMETHYL-BENZENE-1,4-DIAMINE

登记号

• PubChem SID: 99444033; 160968635
• PubChem CID: 447962

理论计算性质

JChem

• Acid pKa: 14.566528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7089267
• LogD (pH = 7.4): 3.207416
• Log P: 3.2195005
• 摩尔折射率: 94.372 cm^3
• 极化性: 36.34933 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.21
• LOG S: -4.36
• 溶解度: 1.41e-02 g/l

详细说明

DrugBank - DB07562

Drug information: experimental