5-(6-methyl-9H-purin-9-yl)pyridine-3-carboxamide

• ChemBase编号: 747097
• 分子式: C12H10N6O
• 平均质量: 254.2474
• 单一同位素质量: 254.09160897
• SMILES: n1(c2c(nc1)c(ncn2)C)c1cc(C(=O)N)cnc1
• Canonical SMILES: NC(=O)c1cncc(c1)n1cnc2c1ncnc2C
• InChI: InChI=1S/C12H10N6O/c1-7-10-12(16-5-15-7)18(6-17-10)9-2-8(11(13)19)3-14-4-9/h2-6H,1H3,(H2,13,19)
• InChIKey: RQSADVLKNSXUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methyl-9H-purin-9-yl)pyridine-3-carboxamide
• IUPAC传统名: 5-(6-methylpurin-9-yl)pyridine-3-carboxamide
• 别名: 5-(6-methyl-9H-purin-9-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.685765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67705697
• LogD (pH = 7.4): -0.6509124
• Log P: -0.65057176
• 摩尔折射率: 78.092 cm^3
• 极化性: 26.188522 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.08
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 2