6-ethyl-2-(morpholin-4-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine

• ChemBase编号: 637652
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nc(cc(n1)CC)N[C@@H]1CC[C@@H](n2cnnc2)CC1)N1CCOCC1
• Canonical SMILES: CCc1cc(N[C@@H]2CC[C@H](CC2)n2cnnc2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H27N7O/c1-2-14-11-17(23-18(22-14)24-7-9-26-10-8-24)21-15-3-5-16(6-4-15)25-12-19-20-13-25/h11-13,15-16H,2-10H2,1H3,(H,21,22,23)/t15-,16-
• InChIKey: TYAUFIZJZPXVSC-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-(morpholin-4-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-2-(morpholin-4-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine
• 别名: 6-ethyl-2-morpholin-4-yl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.11627572
• LogD (pH = 7.4): 1.2053491
• Log P: 1.5663358
• 摩尔折射率: 104.4452 cm^3
• 极化性: 37.545586 Å^3
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.92
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5