N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase编号: 785901
• 分子式: C17H17F3N6
• 平均质量: 362.3522896
• 单一同位素质量: 362.14667923
• SMILES: n1(ncnc1)c1ccc(C(Nc2nc(ccn2)CCC(F)(F)F)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H17F3N6/c1-12(13-2-4-15(5-3-13)26-11-21-10-23-26)24-16-22-9-7-14(25-16)6-8-17(18,19)20/h2-5,7,9-12H,6,8H2,1H3,(H,22,24,25)
• InChIKey: PQALOIAJAQDNKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC传统名: N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• 别名: N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.363623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1948276
• LogD (pH = 7.4): 3.2081106
• Log P: 3.208283
• 摩尔折射率: 94.032 cm^3
• 极化性: 33.820396 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.96
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6