N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 354128
• 分子式: C15H19F3N6
• 平均质量: 340.3467696
• 单一同位素质量: 340.1623293
• SMILES: n1(cnnc1)[C@H]1CC[C@H](Nc2nc(ccn2)CCC(F)(F)F)CC1
• Canonical SMILES: FC(CCc1ccnc(n1)N[C@@H]1CC[C@H](CC1)n1cnnc1)(F)F
• InChI: InChI=1S/C15H19F3N6/c16-15(17,18)7-5-12-6-8-19-14(23-12)22-11-1-3-13(4-2-11)24-9-20-21-10-24/h6,8-11,13H,1-5,7H2,(H,19,22,23)/t11-,13-
• InChIKey: KFTCZPVHQGBSBK-AULYBMBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Log P: 1.7170651
• 摩尔折射率: 86.0129 cm^3
• 极化性: 30.266954 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.385637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7021056
• LogD (pH = 7.4): 1.7168734

Provided by Chembridge

• Log P: 1.46
• LOG S: -2.93
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1