(2S)-2-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanamide

• ChemBase编号: 828007
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(c(nc(n1)CCc1ccccc1)N[C@H](C(=O)N)C)cnn2C
• Canonical SMILES: NC(=O)[C@@H](Nc1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C17H20N6O/c1-11(15(18)24)20-16-13-10-19-23(2)17(13)22-14(21-16)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H2,18,24)(H,20,21,22)/t11-/m0/s1
• InChIKey: RFAIEWBNMRMWSX-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanamide
• IUPAC传统名: (2S)-2-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}propanamide
• 别名: N~2~-[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-L-alaninamide

理论计算性质

JChem

• Acid pKa: 14.629998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8873394
• LogD (pH = 7.4): 2.0109253
• Log P: 2.0127542
• 摩尔折射率: 104.7613 cm^3
• 极化性: 34.946575 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 1.82
• LOG S: -3.12
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6