1,6-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 708836
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12c(c(nc(n1)C)NCCc1nc3c(c(n1)C)CCCC3)cnn2C
• Canonical SMILES: Cc1nc(NCCc2nc(C)c3c(n2)CCCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7/c1-11-13-6-4-5-7-15(13)24-16(21-11)8-9-19-17-14-10-20-25(3)18(14)23-12(2)22-17/h10H,4-9H2,1-3H3,(H,19,22,23)
• InChIKey: PUJLTVLGDYVSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.110191
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4865115
• LogD (pH = 7.4): 2.4910874
• Log P: 2.491146
• 摩尔折射率: 110.1746 cm^3
• 极化性: 36.511665 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.53
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4