2-amino-N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 326952
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1(c2c(CNC(=O)c3c(nc(nc3)N)C)cccn2)cnc2c1cccc2
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H17N7O/c1-12-14(10-23-19(20)25-12)18(27)22-9-13-5-4-8-21-17(13)26-11-24-15-6-2-3-7-16(15)26/h2-8,10-11H,9H2,1H3,(H,22,27)(H2,20,23,25)
• InChIKey: QUPVFVNMTRLPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.032593
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.22772
• LogD (pH = 7.4): 1.3721788
• Log P: 1.3744329
• 摩尔折射率: 112.6086 cm^3
• 极化性: 38.730145 Å^3
• 极化表面积: 111.61 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.04
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4