N-[(2,5-dichlorophenyl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 498566
• 分子式: C16H15Cl2N5
• 平均质量: 348.2298
• 单一同位素质量: 347.07045087
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)CNc1nccc(n1)c1cn(nc1C)C)Cl
• InChI: InChI=1S/C16H15Cl2N5/c1-10-13(9-23(2)22-10)15-5-6-19-16(21-15)20-8-11-7-12(17)3-4-14(11)18/h3-7,9H,8H2,1-2H3,(H,19,20,21)
• InChIKey: OENBMQISYYEHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dichlorophenyl)methyl]-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2,5-dichlorophenyl)methyl]-4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(2,5-dichlorobenzyl)-4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.462252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7238946
• LogD (pH = 7.4): 3.7261393
• Log P: 3.726168
• 摩尔折射率: 105.3434 cm^3
• 极化性: 36.131123 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.95
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4