4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 508733
• 分子式: C18H16ClN7
• 平均质量: 365.81954
• 单一同位素质量: 365.11557123
• SMILES: c1(cn(nc1)c1ccc(cc1)Cl)c1nc(ncc1)NCc1cn(nc1)C
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCc1cnn(c1)C
• InChI: InChI=1S/C18H16ClN7/c1-25-11-13(9-22-25)8-21-18-20-7-6-17(24-18)14-10-23-26(12-14)16-4-2-15(19)3-5-16/h2-7,9-12H,8H2,1H3,(H,20,21,24)
• InChIKey: ABKJUJNCKLBQLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(4-chlorophenyl)pyrazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.413689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.07441
• LogD (pH = 7.4): 3.0765443
• Log P: 3.0765717
• 摩尔折射率: 114.3088 cm^3
• 极化性: 39.56438 Å^3
• 极化表面积: 73.45 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: 3.2
• LOG S: -4.6
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5