6-methyl-2-{[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]amino}pyridine-3-carboxamide

• ChemBase编号: 545753
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(c(C(=O)N)ccc(n1)C)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: Cc1ccc(c(n1)N[C@@H]1CC[C@H](CC1)n1cnnc1)C(=O)N
• InChI: InChI=1S/C15H20N6O/c1-10-2-7-13(14(16)22)15(19-10)20-11-3-5-12(6-4-11)21-8-17-18-9-21/h2,7-9,11-12H,3-6H2,1H3,(H2,16,22)(H,19,20)/t11-,12-
• InChIKey: MPVGVLQYSLOSAH-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]amino}pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-{[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]amino}pyridine-3-carboxamide
• 别名: 6-methyl-2-{[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.089801
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15824877
• LogD (pH = 7.4): 0.48396617
• Log P: 0.5039488
• 摩尔折射率: 86.6264 cm^3
• 极化性: 30.971209 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.77
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4