2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase编号: 865633
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C16H22N6O2/c1-10-14(16(24)20-11(2)19-10)7-15(23)21-12-3-5-13(6-4-12)22-8-17-18-9-22/h8-9,12-13H,3-7H2,1-2H3,(H,21,23)(H,19,20,24)/t12-,13-
• InChIKey: XVTLXUXVGUKKBQ-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3216286
• LogD (pH = 7.4): -1.3270869
• Log P: -1.3212712
• 摩尔折射率: 91.0593 cm^3
• 极化性: 33.46921 Å^3
• 极化表面积: 101.27 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: 2
• Log P: -0.67
• LOG S: -2.35
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4