2-methyl-6-[2-(pyridin-4-yl)quinoline-4-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 691433
• 分子式: C22H17N5O2
• 平均质量: 383.40268
• 单一同位素质量: 383.13822481
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(nc3c1cccc3)c1ccncc1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)c1cc(nc2c1cccc2)c1ccncc1
• InChI: InChI=1S/C22H17N5O2/c1-13-24-20-12-27(11-17(20)21(28)25-13)22(29)16-10-19(14-6-8-23-9-7-14)26-18-5-3-2-4-15(16)18/h2-10H,11-12H2,1H3,(H,24,25,28)
• InChIKey: BQKFRQBNZVZNPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[2-(pyridin-4-yl)quinoline-4-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[2-(pyridin-4-yl)quinoline-4-carbonyl]-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-6-{[2-(4-pyridinyl)-4-quinolinyl]carbonyl}-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.188396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0236964
• LogD (pH = 7.4): 1.0358617
• Log P: 1.0423084
• 摩尔折射率: 107.7801 cm^3
• 极化性: 42.97168 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.61
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2