N,1-dimethyl-6-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 771058
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12c(nc(nc1N(Cc1ccc(n3nccc3)cc1)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(Cc2ccc(cc2)n2cccn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H23N7/c1-4-6-18-23-19(17-13-22-26(3)20(17)24-18)25(2)14-15-7-9-16(10-8-15)27-12-5-11-21-27/h5,7-13H,4,6,14H2,1-3H3
• InChIKey: ROOFIRXQYFTREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-propyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1-dimethyl-6-propyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1-dimethyl-6-propyl-N-[4-(1H-pyrazol-1-yl)benzyl]-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): 3.8661454
• LogD (pH = 7.4): 3.963386
• Log P: 3.9647796
• 摩尔折射率: 119.4747 cm^3
• 极化性: 40.89401 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.13
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6