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

• ChemBase编号: 696932
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)c1c(ccnc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnccc1C)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H22N4O/c1-4-23(19(24)15-12-20-10-8-13(15)2)11-9-17-21-16-7-5-6-14(3)18(16)22-17/h5-8,10,12H,4,9,11H2,1-3H3,(H,21,22)
• InChIKey: SNIDOKCTFCSROA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.31486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3302703
• LogD (pH = 7.4): 2.7494483
• Log P: 2.758127
• 摩尔折射率: 95.1534 cm^3
• 极化性: 37.079845 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5