N,1-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 701026
• 分子式: C17H28N6
• 平均质量: 316.44442
• 单一同位素质量: 316.23754493
• SMILES: c12c(nc(nc1N(CC1N(C)CCCC1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CC2CCCCN2C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H28N6/c1-5-8-15-19-16(14-11-18-23(4)17(14)20-15)22(3)12-13-9-6-7-10-21(13)2/h11,13H,5-10,12H2,1-4H3
• InChIKey: IRKHAPLJVQSNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-N-[(1-methylpiperidin-2-yl)methyl]-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-N-[(1-methyl-2-piperidinyl)methyl]-6-propyl-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): -0.09583515
• LogD (pH = 7.4): 1.6128484
• Log P: 3.1015263
• 摩尔折射率: 106.3317 cm^3
• 极化性: 36.067036 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.73
• LOG S: -1.98
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5