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

• ChemBase编号: 589751
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C15H21N7O/c1-2-16-15-17-7-11(8-18-15)14(23)21-12-3-5-13(6-4-12)22-9-19-20-10-22/h7-10,12-13H,2-6H2,1H3,(H,21,23)(H,16,17,18)/t12-,13-
• InChIKey: YYRQQOUODHNFLO-JOCQHMNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.822251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.31879857
• LogD (pH = 7.4): -0.31845137
• Log P: -0.31844682
• 摩尔折射率: 90.1339 cm^3
• 极化性: 32.020073 Å^3
• 极化表面积: 97.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.47
• 极化表面积: 97.62 Å^2