N,1,3,6-tetramethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 825078
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: c12c(c(nc(n2)C)N(CC2N(CCC2)C)C)c(nn1C)C
• Canonical SMILES: Cc1nc(N(CC2CCCN2C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C15H24N6/c1-10-13-14(16-11(2)17-15(13)21(5)18-10)20(4)9-12-7-6-8-19(12)3/h12H,6-9H2,1-5H3
• InChIKey: AFXHVTLNYFGBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3,6-tetramethyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3,6-tetramethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3,6-tetramethyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4614992
• LogD (pH = 7.4): 0.20446709
• Log P: 1.8128059
• 摩尔折射率: 97.0943 cm^3
• 极化性: 32.301945 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.78
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3