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

• ChemBase编号: 430008
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(C(=O)c1c(nccc1)NC)CC
• Canonical SMILES: CCN(C(=O)c1cccnc1NC)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N5O/c1-4-24(19(25)14-8-6-11-21-18(14)20-3)12-10-16-22-15-9-5-7-13(2)17(15)23-16/h5-9,11H,4,10,12H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: GPCGMIQQTQWDFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-(methylamino)pyridine-3-carboxamide
• 别名: N-ethyl-2-(methylamino)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3634675
• LogD (pH = 7.4): 2.9502792
• Log P: 2.9619412
• 摩尔折射率: 100.6195 cm^3
• 极化性: 38.29024 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.69
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6