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

• ChemBase编号: 371253
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H23N7O/c1-14-17(13-25-20(21)26-14)19(28)24-12-15-6-5-10-23-18(15)27(2)11-8-16-7-3-4-9-22-16/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,24,28)(H2,21,25,26)
• InChIKey: FMBROZAZZPKVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-amino-4-methyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.055949
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.17296566
• LogD (pH = 7.4): 1.1094362
• Log P: 1.1398695
• 摩尔折射率: 109.766 cm^3
• 极化性: 40.103783 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.76
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 7