2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 5979
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nc(c(cn1)C(=O)N)Nc1cccc(c1)C)N[C@H]1[C@@H](N)CCCC1
• Canonical SMILES: N[C@H]1CCCC[C@H]1Nc1ncc(c(n1)Nc1cccc(c1)C)C(=O)N
• InChI: InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
• InChIKey: NZNTWOVDIXCHHS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
• 别名: 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide

登记号

• PubChem SID: 160969404; 99444832
• PubChem CID: 11493841

理论计算性质

JChem

• Acid pKa: 13.318299
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.49850327
• LogD (pH = 7.4): 1.1171312
• Log P: 3.5172298
• 摩尔折射率: 99.8146 cm^3
• 极化性: 36.857414 Å^3
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.23
• LOG S: -3.92
• 溶解度: 4.10e-02 g/l

详细说明

DrugBank - DB08361

Drug information: experimental