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

• ChemBase编号: 639867
• 分子式: C14H19F3N6
• 平均质量: 328.3360696
• 单一同位素质量: 328.1623293
• SMILES: c1(n(cnn1)C(C)C)C(Nc1nc(ccn1)CCC(F)(F)F)C
• Canonical SMILES: CC(c1nncn1C(C)C)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H19F3N6/c1-9(2)23-8-19-22-12(23)10(3)20-13-18-7-5-11(21-13)4-6-14(15,16)17/h5,7-10H,4,6H2,1-3H3,(H,18,20,21)
• InChIKey: HZHRXYMQKRNPKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.222659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9399036
• LogD (pH = 7.4): 1.9523156
• Log P: 1.952477
• 摩尔折射率: 83.1334 cm^3
• 极化性: 29.150593 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: 1.79
• LOG S: -3.12
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6