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

• ChemBase编号: 428067
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c12c(c(nc(n1)CCC)NC(c1c(n3nccc3)cccc1)C)cnn2C
• Canonical SMILES: CCCc1nc(NC(c2ccccc2n2cccn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C20H23N7/c1-4-8-18-24-19(16-13-22-26(3)20(16)25-18)23-14(2)15-9-5-6-10-17(15)27-12-7-11-21-27/h5-7,9-14H,4,8H2,1-3H3,(H,23,24,25)
• InChIKey: INGRIZLVBXWUGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.034552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6023884
• LogD (pH = 7.4): 3.7276247
• Log P: 3.7294824
• 摩尔折射率: 119.6587 cm^3
• 极化性: 40.895226 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: 3.15
• LOG S: -4.87
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6