4-methyl-6-(1H-pyrazol-4-yl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 563258
• 分子式: C12H15N5
• 平均质量: 229.281
• 单一同位素质量: 229.13274551
• SMILES: c1(nc(c2c[nH]nc2)cc(n1)C)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1)c1c[nH]nc1)N1CCCC1
• InChI: InChI=1S/C12H15N5/c1-9-6-11(10-7-13-14-8-10)16-12(15-9)17-4-2-3-5-17/h6-8H,2-5H2,1H3,(H,13,14)
• InChIKey: CMXVNQAVOYNPEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.916902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7023671
• LogD (pH = 7.4): 1.7108699
• Log P: 1.7109927
• 摩尔折射率: 67.681 cm^3
• 极化性: 25.8447 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: 2.14
• LOG S: -2.7
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2