6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxamide

• ChemBase编号: 417653
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: N1(c2nc(C(=O)N)cnc2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: NC(=O)c1cncc(n1)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C17H14N6O/c18-16(24)13-7-19-8-15(21-13)23-9-12-6-20-17(22-14(12)10-23)11-4-2-1-3-5-11/h1-8H,9-10H2,(H2,18,24)
• InChIKey: MLSSBXNWLODBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrazine-2-carboxamide
• 别名: 6-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.18822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.566614
• LogD (pH = 7.4): 1.5666316
• Log P: 1.5666323
• 摩尔折射率: 99.9131 cm^3
• 极化性: 33.545975 Å^3
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.08
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 3