N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methylpyridine-3-carboxamide

• ChemBase编号: 505795
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)c2c(nccc2)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cccnc1C)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-16-19(11-7-12-22-16)21(26)24-14-18-10-6-13-23-20(18)25(2)15-17-8-4-3-5-9-17/h3-13H,14-15H2,1-2H3,(H,24,26)
• InChIKey: JUDLUSXLFVGARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methylpyridine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methylpyridine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.174688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1609323
• LogD (pH = 7.4): 2.8707492
• Log P: 2.895035
• 摩尔折射率: 104.2781 cm^3
• 极化性: 38.98146 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.63
• LOG S: -4.83
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6