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

• ChemBase编号: 566121
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)c(nc(nc1)C1CC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H22N6O/c1-11-15(8-18-16(21-11)12-2-3-12)17(24)22-13-4-6-14(7-5-13)23-9-19-20-10-23/h8-10,12-14H,2-7H2,1H3,(H,22,24)/t13-,14-
• InChIKey: ZYJFZRHTLRFSNK-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.66889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26162475
• LogD (pH = 7.4): 0.26197764
• Log P: 0.26198238
• 摩尔折射率: 91.8606 cm^3
• 极化性: 33.663605 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 0.17
• LOG S: -3.04
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4