2-methyl-N-[5-(6-methyl-9H-purin-9-yl)pyridin-2-yl]propanamide

• ChemBase编号: 430089
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cnc(NC(=O)C(C)C)cc1
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cn1)n1cnc2c1ncnc2C
• InChI: InChI=1S/C15H16N6O/c1-9(2)15(22)20-12-5-4-11(6-16-12)21-8-19-13-10(3)17-7-18-14(13)21/h4-9H,1-3H3,(H,16,20,22)
• InChIKey: PVTFAXJZKBQPSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[5-(6-methyl-9H-purin-9-yl)pyridin-2-yl]propanamide
• IUPAC传统名: 2-methyl-N-[5-(6-methylpurin-9-yl)pyridin-2-yl]propanamide
• 别名: 2-methyl-N-[5-(6-methyl-9H-purin-9-yl)pyridin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.414105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.543038
• LogD (pH = 7.4): 1.5740693
• Log P: 1.574478
• 摩尔折射率: 93.3915 cm^3
• 极化性: 31.907892 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.43
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3