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

• ChemBase编号: 585853
• 分子式: C16H21F3N6
• 平均质量: 354.3733496
• 单一同位素质量: 354.17797936
• SMILES: c1(nc(cc(n1)C(C)C)N[C@H]1CC[C@H](n2cnnc2)CC1)C(F)(F)F
• Canonical SMILES: CC(c1cc(N[C@@H]2CC[C@H](CC2)n2cnnc2)nc(n1)C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N6/c1-10(2)13-7-14(24-15(23-13)16(17,18)19)22-11-3-5-12(6-4-11)25-8-20-21-9-25/h7-12H,3-6H2,1-2H3,(H,22,23,24)/t11-,12-
• InChIKey: ZLAMSWOECYOCIK-HAQNSBGRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.342085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.966469
• LogD (pH = 7.4): 2.966849
• Log P: 2.966854
• 摩尔折射率: 91.2052 cm^3
• 极化性: 32.067905 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.07
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4