4,5-dimethyl-6-(1H-pyrazol-3-yl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 514188
• 分子式: C13H17N5
• 平均质量: 243.30758
• 单一同位素质量: 243.14839557
• SMILES: c1(nc(c(c(n1)C)C)c1n[nH]cc1)N1CCCC1
• Canonical SMILES: Cc1c(C)nc(nc1c1n[nH]cc1)N1CCCC1
• InChI: InChI=1S/C13H17N5/c1-9-10(2)15-13(18-7-3-4-8-18)16-12(9)11-5-6-14-17-11/h5-6H,3-4,7-8H2,1-2H3,(H,14,17)
• InChIKey: JZXWYNPKGBRJLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-(1H-pyrazol-3-yl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-(1H-pyrazol-3-yl)-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4,5-dimethyl-6-(1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 13.955194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6088724
• LogD (pH = 7.4): 2.6102467
• Log P: 2.6102643
• 摩尔折射率: 72.3502 cm^3
• 极化性: 27.613203 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.11
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2