N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 318263
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)c2cnc(cc2)C)cccn1
• Canonical SMILES: Cc1ccc(cn1)C(=O)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H26N4O/c1-15-10-11-17(14-22-15)20(25)23-13-16-7-6-12-21-19(16)24(2)18-8-4-3-5-9-18/h6-7,10-12,14,18H,3-5,8-9,13H2,1-2H3,(H,23,25)
• InChIKey: NOHFTWKEBSLKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.07348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2424927
• LogD (pH = 7.4): 2.9450378
• Log P: 2.9698324
• 摩尔折射率: 100.6797 cm^3
• 极化性: 37.86245 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5