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

• ChemBase编号: 528604
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(c(nc(n1)CCc1ccccc1)N[C@@H]1C(=O)NCCCC1)cnn2C
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H24N6O/c1-26-19-15(13-22-26)18(23-16-9-5-6-12-21-20(16)27)24-17(25-19)11-10-14-7-3-2-4-8-14/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,21,27)(H,23,24,25)/t16-/m0/s1
• InChIKey: MKPDRDZTTXIBAT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one
• IUPAC传统名: (3S)-3-{[1-methyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}azepan-2-one
• 别名: (3S)-3-{[1-methyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-2-azepanone

理论计算性质

JChem

• Acid pKa: 13.8099165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5691574
• LogD (pH = 7.4): 2.6920521
• Log P: 2.6938696
• 摩尔折射率: 117.0514 cm^3
• 极化性: 39.74119 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.95
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5