N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl]acetamide

• ChemBase编号: 374068
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)[C@@H](NC(=O)C)Cc2nc[nH]c2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1Cc2c(C1)nc(nc2)c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H20N6O2/c1-13(27)24-17(7-16-9-21-12-23-16)20(28)26-10-15-8-22-19(25-18(15)11-26)14-5-3-2-4-6-14/h2-6,8-9,12,17H,7,10-11H2,1H3,(H,21,23)(H,24,27)/t17-/m0/s1
• InChIKey: SUPVHOGKPPMELP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-3-(1H-imidazol-4-yl)-1-oxo-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl]acetamide
• 别名: N-[(1S)-1-(1H-imidazol-4-ylmethyl)-2-oxo-2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.12871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27281326
• LogD (pH = 7.4): 0.5402133
• Log P: 0.59232605
• 摩尔折射率: 113.2731 cm^3
• 极化性: 39.800533 Å^3
• 极化表面积: 103.87 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: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.36
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5