5-(6-aminopyridin-3-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine

• ChemBase编号: 702767
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(c([nH]nc1C)C)CNc1nc(c(cn1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(nc1)N)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H23N7/c1-13-4-6-16(7-5-13)21-19(17-8-9-20(23)24-10-17)12-26-22(27-21)25-11-18-14(2)28-29-15(18)3/h4-10,12H,11H2,1-3H3,(H2,23,24)(H,28,29)(H,25,26,27)
• InChIKey: KNWAAUAPYRSATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-aminopyridin-3-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine
• IUPAC传统名: 5-(6-aminopyridin-3-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine
• 别名: 5-(6-aminopyridin-3-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.460136
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.6049364
• LogD (pH = 7.4): 3.2785368
• Log P: 3.3024697
• 摩尔折射率: 118.7019 cm^3
• 极化性: 45.398743 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.77
• LOG S: -4.37
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5