1-methyl-5-[({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-one

• ChemBase编号: 845486
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c(c(nc(n1)CCC)NCC1N(C(=O)CC1)C)cnn2C
• Canonical SMILES: CCCc1nc(NCC2CCC(=O)N2C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H22N6O/c1-4-5-12-18-14(11-9-17-21(3)15(11)19-12)16-8-10-6-7-13(22)20(10)2/h9-10H,4-8H2,1-3H3,(H,16,18,19)
• InChIKey: BKEDITQRSFSUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-methyl-5-[({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]pyrrolidin-2-one
• 别名: 1-methyl-5-{[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.434868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0116102
• LogD (pH = 7.4): 1.1524204
• Log P: 1.1545495
• 摩尔折射率: 97.1214 cm^3
• 极化性: 32.078907 Å^3
• 极化表面积: 75.94 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: 0.48
• LOG S: -1.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5