4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)pyrimidin-2-amine

• ChemBase编号: 779747
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCc1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCCc1ccccc1
• InChI: InChI=1S/C19H23N5/c1-3-13-24-15(2)17(14-22-24)18-10-12-21-19(23-18)20-11-9-16-7-5-4-6-8-16/h4-8,10,12,14H,3,9,11,13H2,1-2H3,(H,20,21,23)
• InChIKey: GHWQQOGSDBEFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(5-methyl-1-propylpyrazol-4-yl)-N-(2-phenylethyl)pyrimidin-2-amine
• 别名: 4-(5-methyl-1-propyl-1H-pyrazol-4-yl)-N-(2-phenylethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.538395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7514145
• LogD (pH = 7.4): 3.7542255
• Log P: 3.7542613
• 摩尔折射率: 110.3196 cm^3
• 极化性: 37.88484 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.99
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7