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

• ChemBase编号: 630762
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: n1(cnnc1)[C@H]1CC[C@H](NC(=O)c2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H19N7O/c26-18(13-9-20-17(21-10-13)16-3-1-2-8-19-16)24-14-4-6-15(7-5-14)25-11-22-23-12-25/h1-3,8-12,14-15H,4-7H2,(H,24,26)/t14-,15-
• InChIKey: QOBLQUKZIGCEDW-SHTZXODSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.097046
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34244335
• LogD (pH = 7.4): 0.3427384
• Log P: 0.34274298
• 摩尔折射率: 108.1277 cm^3
• 极化性: 36.547707 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.13
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4