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

• ChemBase编号: 864533
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c12c(c(nc(n2)C)N(CC2(CN(CC2)C)C)C)c(nn1C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(c1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C16H26N6/c1-11-13-14(17-12(2)18-15(13)22(6)19-11)21(5)10-16(3)7-8-20(4)9-16/h7-10H2,1-6H3
• InChIKey: KYSHHDTXUPPSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,1,3,6-tetramethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N,1,3,6-tetramethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-N,1,3,6-tetramethyl-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): -1.3580933
• LogD (pH = 7.4): 0.36589998
• Log P: 1.9984559
• 摩尔折射率: 101.7762 cm^3
• 极化性: 34.144066 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: 1.1
• LOG S: -1.34
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3