N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-methylpyridine-3-carboxamide

• ChemBase编号: 766080
• 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(ccnc2)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnccc1C)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-16-10-12-22-14-19(16)21(26)24-13-18-9-6-11-23-20(18)25(2)15-17-7-4-3-5-8-17/h3-12,14H,13,15H2,1-2H3,(H,24,26)
• InChIKey: UWJHQMTVZGFOFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5410502
• LogD (pH = 7.4): 3.2527673
• Log P: 3.2770863
• 摩尔折射率: 104.7278 cm^3
• 极化性: 38.979744 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