6-(benzylamino)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 326855
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(NCc2ccccc2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)NCc1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C20H23N5O/c1-3-25(15-19-21-11-12-24(19)2)20(26)17-9-10-18(23-14-17)22-13-16-7-5-4-6-8-16/h4-12,14H,3,13,15H2,1-2H3,(H,22,23)
• InChIKey: QMCXNNCHZXTOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzylamino)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(benzylamino)-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(benzylamino)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.070412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4398282
• LogD (pH = 7.4): 2.085571
• Log P: 2.1049283
• 摩尔折射率: 104.4325 cm^3
• 极化性: 38.526314 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6