4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}pyrimidin-2-amine

• ChemBase编号: 676812
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1c(n2cncc2)cccc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)NCc1ccccc1n1cncc1)C
• InChI: InChI=1S/C19H19N7/c1-14-16(12-25(2)24-14)17-7-8-21-19(23-17)22-11-15-5-3-4-6-18(15)26-10-9-20-13-26/h3-10,12-13H,11H2,1-2H3,(H,21,22,23)
• InChIKey: DBTDCWXFIYZYGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-{[2-(imidazol-1-yl)phenyl]methyl}pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-imidazol-1-yl)benzyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.448786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8041548
• LogD (pH = 7.4): 2.248841
• Log P: 2.281243
• 摩尔折射率: 123.6822 cm^3
• 极化性: 39.505737 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: 2.07
• LOG S: -3.49
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5