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

• ChemBase编号: 555405
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c(nn(c1C)C)C)c1nc(NC(c2ccc(n3ncnc3)cc2)C)ncc1
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)Nc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C20H22N8/c1-13(16-5-7-17(8-6-16)28-12-21-11-23-28)24-20-22-10-9-18(25-20)19-14(2)26-27(4)15(19)3/h5-13H,1-4H3,(H,22,24,25)
• InChIKey: FDKWIBBAPSGPHN-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-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.140601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5302587
• LogD (pH = 7.4): 2.5334728
• Log P: 2.5335138
• 摩尔折射率: 122.8381 cm^3
• 极化性: 42.20221 Å^3
• 极化表面积: 86.34 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: 2.17
• LOG S: -3.78
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5