N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyridine-4-carboxamide

• ChemBase编号: 384016
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC(=O)c1ccncc1)C(C)C
• Canonical SMILES: CC(C(c1nc2c([nH]1)ccc(c2)C)NC(=O)c1ccncc1)C
• InChI: InChI=1S/C18H20N4O/c1-11(2)16(22-18(23)13-6-8-19-9-7-13)17-20-14-5-4-12(3)10-15(14)21-17/h4-11,16H,1-3H3,(H,20,21)(H,22,23)
• InChIKey: OCZWHEQQHUPFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyridine-4-carboxamide
• 别名: N-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.655843
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6410906
• LogD (pH = 7.4): 2.879293
• Log P: 2.8834684
• 摩尔折射率: 89.257 cm^3
• 极化性: 35.31079 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4