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

• ChemBase编号: 725046
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12c(c(nc(n1)CCc1ccccc1)N[C@H](C(=O)N)C(C)C)cnn2C
• Canonical SMILES: CC([C@@H](C(=O)N)Nc1nc(CCc2ccccc2)nc2c1cnn2C)C
• InChI: InChI=1S/C19H24N6O/c1-12(2)16(17(20)26)24-18-14-11-21-25(3)19(14)23-15(22-18)10-9-13-7-5-4-6-8-13/h4-8,11-12,16H,9-10H2,1-3H3,(H2,20,26)(H,22,23,24)/t16-/m0/s1
• InChIKey: GEMALRGLXAWWPJ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.446441
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7626567
• LogD (pH = 7.4): 2.885055
• Log P: 2.886864
• 摩尔折射率: 113.7569 cm^3
• 极化性: 38.6277 Å^3
• 极化表面积: 98.72 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.07
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7