N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 671606
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)c(nc[nH]1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1[nH]cnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14-17(23-13-22-14)19(25)21-11-16-9-6-10-20-18(16)24(2)12-15-7-4-3-5-8-15/h3-10,13H,11-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: CXXMZVPDALWQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957818
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0905136
• LogD (pH = 7.4): 1.8883884
• Log P: 1.9142387
• 摩尔折射率: 99.2673 cm^3
• 极化性: 36.694286 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: 3.05
• LOG S: -4.25
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6