2-amino-4-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 657968
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: N1(c2c(CNC(=O)c3c(nc(nc3)N)C)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H22N6O/c1-14-18(12-25-21(22)26-14)20(28)24-11-16-7-4-9-23-19(16)27-10-8-15-5-2-3-6-17(15)13-27/h2-7,9,12H,8,10-11,13H2,1H3,(H,24,28)(H2,22,25,26)
• InChIKey: VBBNVFAKFXIWEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.054599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4147319
• LogD (pH = 7.4): 2.0571826
• Log P: 2.0789456
• 摩尔折射率: 111.0553 cm^3
• 极化性: 40.26203 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4