4-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 471063
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(nc(nc1N1CCOCC1)CCc1ccccc1)n(nc2)C
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2N1CCOCC1
• InChI: InChI=1S/C18H21N5O/c1-22-17-15(13-19-22)18(23-9-11-24-12-10-23)21-16(20-17)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
• InChIKey: KUXNGOBVMYQWSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.009954
• LogD (pH = 7.4): 3.1077888
• Log P: 3.1091917
• 摩尔折射率: 105.6699 cm^3
• 极化性: 35.5403 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.46
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4