6-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 447222
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cnc(cc1)N)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H17N5O2/c1-20-12-5-3-10(7-13(12)21(2)16(20)23)8-19-15(22)11-4-6-14(17)18-9-11/h3-7,9H,8H2,1-2H3,(H2,17,18)(H,19,22)
• InChIKey: WRGHLMUJTIZMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-amino-N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.623491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3935856
• LogD (pH = 7.4): 0.57904214
• Log P: 0.58205676
• 摩尔折射率: 87.6713 cm^3
• 极化性: 31.973953 Å^3
• 极化表面积: 91.56 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: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.85
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 3