4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 640771
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C15H22N6/c1-20-9-3-4-13(20)5-7-16-15-17-8-6-14(19-15)12-10-18-21(2)11-12/h6,8,10-11,13H,3-5,7,9H2,1-2H3,(H,16,17,19)
• InChIKey: DDVWZGJVAXGBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.665556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0958416
• LogD (pH = 7.4): -0.6230162
• Log P: 1.2064041
• 摩尔折射率: 96.6254 cm^3
• 极化性: 32.899994 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.05
• LOG S: -2.03
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5