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

• ChemBase编号: 657307
• 分子式: C19H18ClN7
• 平均质量: 379.84612
• 单一同位素质量: 379.13122129
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C19H18ClN7/c1-12-16(11-27(2)26-12)17-7-8-21-19(24-17)22-9-14-10-23-25-18(14)13-3-5-15(20)6-4-13/h3-8,10-11H,9H2,1-2H3,(H,23,25)(H,21,22,24)
• InChIKey: BBOMJZNJYKOPPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125628
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4569998
• LogD (pH = 7.4): 3.4593527
• Log P: 3.459383
• 摩尔折射率: 118.9902 cm^3
• 极化性: 42.02245 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.99
• LOG S: -4.52
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5