5-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 488891
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(C(=O)NC[C@H]2CC[C@H](C(=O)NC)CC2)ncc(nc1)O
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1ncc(nc1)O
• InChI: InChI=1S/C14H20N4O3/c1-15-13(20)10-4-2-9(3-5-10)6-18-14(21)11-7-17-12(19)8-16-11/h7-10H,2-6H2,1H3,(H,15,20)(H,17,19)(H,18,21)/t9-,10-
• InChIKey: HMRKOPDFFCQUCQ-MGCOHNPYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.71237
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.042694714
• LogD (pH = 7.4): 0.040641684
• Log P: 0.04272109
• 摩尔折射率: 76.3455 cm^3
• 极化性: 29.117697 Å^3
• 极化表面积: 104.21 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: 5
• 质子供体: 3
• Log P: -0.73
• LOG S: -2.02
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 4