6-amino-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 546354
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1c(C(=O)NC[C@@H]2CC[C@@H](C(=O)NC)CC2)cccc1N
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1cccc(n1)N
• InChI: InChI=1S/C15H22N4O2/c1-17-14(20)11-7-5-10(6-8-11)9-18-15(21)12-3-2-4-13(16)19-12/h2-4,10-11H,5-9H2,1H3,(H2,16,19)(H,17,20)(H,18,21)/t10-,11-
• InChIKey: BQOQXYOYGLMVHG-XYPYZODXSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 6-amino-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyridine-2-carboxamide
• 别名: 6-amino-N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.675783
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7340637
• LogD (pH = 7.4): 0.73502064
• Log P: 0.73503286
• 摩尔折射率: 81.2219 cm^3
• 极化性: 30.485464 Å^3
• 极化表面积: 97.11 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: 0.19
• LOG S: -2.79
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4