4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 634416
• 分子式: C18H16ClN7
• 平均质量: 365.81954
• 单一同位素质量: 365.11557123
• SMILES: c1(cn(nc1)c1cc(Cl)ccc1)c1nc(ncc1)NCCc1nc[nH]c1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H16ClN7/c19-14-2-1-3-16(8-14)26-11-13(9-24-26)17-5-7-22-18(25-17)21-6-4-15-10-20-12-23-15/h1-3,5,7-12H,4,6H2,(H,20,23)(H,21,22,25)
• InChIKey: YHUKOBXJEMNNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-chlorophenyl)pyrazol-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-[2-(1H-imidazol-4-yl)ethyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.407977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9975077
• LogD (pH = 7.4): 2.7767148
• Log P: 2.8487263
• 摩尔折射率: 102.5374 cm^3
• 极化性: 39.59031 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.72
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6