2-amino-4-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidine-5-carboxamide

• ChemBase编号: 650507
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H21N7O/c20-19-21-10-16(17(25-19)13-4-2-1-3-5-13)18(27)24-14-6-8-15(9-7-14)26-11-22-23-12-26/h1-5,10-12,14-15H,6-9H2,(H,24,27)(H2,20,21,25)/t14-,15-
• InChIKey: FNORYTZVWMSOKZ-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-4-phenyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrimidine-5-carboxamide
• 别名: 2-amino-4-phenyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.634938
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0545983
• LogD (pH = 7.4): 1.0560976
• Log P: 1.0561168
• 摩尔折射率: 104.6561 cm^3
• 极化性: 39.235374 Å^3
• 极化表面积: 111.61 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: 0.78
• LOG S: -2.52
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4