1-methyl-6-(propan-2-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 793770
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12nc(nc(c1cnn2C)NCc1c(Cn2nccc2)cccc1)C(C)C
• Canonical SMILES: CC(c1nc(NCc2ccccc2Cn2cccn2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C20H23N7/c1-14(2)18-24-19(17-12-23-26(3)20(17)25-18)21-11-15-7-4-5-8-16(15)13-27-10-6-9-22-27/h4-10,12,14H,11,13H2,1-3H3,(H,21,24,25)
• InChIKey: YCGHGJMSYVSLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.711775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5094175
• LogD (pH = 7.4): 3.5096722
• Log P: 3.5096753
• 摩尔折射率: 130.3677 cm^3
• 极化性: 40.13015 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 2.39
• LOG S: -3.88
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6