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

• ChemBase编号: 833656
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H26N6/c1-12-16(13(2)23(4)21-12)15-8-10-19-17(20-15)18-9-7-14-6-5-11-22(14)3/h8,10,14H,5-7,9,11H2,1-4H3,(H,18,19,20)
• InChIKey: XVVQBPFVMOBGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.659948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7659125
• LogD (pH = 7.4): -0.29194552
• Log P: 1.5373356
• 摩尔折射率: 106.3666 cm^3
• 极化性: 36.4265 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: 1.99
• LOG S: -2.18
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5