2-(methylamino)-N-[1-(methylcarbamoyl)cyclohexyl]pyridine-4-carboxamide

• ChemBase编号: 618907
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NC1(CCCCC1)C(=O)NC
• InChI: InChI=1S/C15H22N4O2/c1-16-12-10-11(6-9-18-12)13(20)19-15(14(21)17-2)7-4-3-5-8-15/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: LLZSPHCECZOVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[1-(methylcarbamoyl)cyclohexyl]pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[1-(methylcarbamoyl)cyclohexyl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-{1-[(methylamino)carbonyl]cyclohexyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.409236
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.72747856
• LogD (pH = 7.4): 0.81796503
• Log P: 0.8192598
• 摩尔折射率: 82.241 cm^3
• 极化性: 30.479486 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.7
• LOG S: -1.92
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4