N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 589397
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCc1c(n2cncc2)cccc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C21H23N7/c1-3-11-28-16(2)18(14-25-28)19-8-9-23-21(26-19)24-13-17-6-4-5-7-20(17)27-12-10-22-15-27/h4-10,12,14-15H,3,11,13H2,1-2H3,(H,23,24,26)
• InChIKey: FIIJLAQYDOEZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.454628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7513711
• LogD (pH = 7.4): 3.1963587
• Log P: 3.2287645
• 摩尔折射率: 133.513 cm^3
• 极化性: 43.196644 Å^3
• 极化表面积: 73.45 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: 3.13
• LOG S: -4.59
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7