1-methyl-N-[2-(morpholin-4-yl)ethyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 721279
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCCN1CCOCC1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2NCCN1CCOCC1
• InChI: InChI=1S/C20H26N6O/c1-25-20-17(15-22-25)19(21-9-10-26-11-13-27-14-12-26)23-18(24-20)8-7-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,21,23,24)
• InChIKey: VKLZOGLWMHAMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-[2-(morpholin-4-yl)ethyl]-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-[2-(4-morpholinyl)ethyl]-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.657207
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4198207
• LogD (pH = 7.4): 2.4122875
• Log P: 2.4642677
• 摩尔折射率: 119.4542 cm^3
• 极化性: 40.75138 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.53
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7