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

• ChemBase编号: 508183
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c3c(nc(c1C)C)ccc(c3)C)C2
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1Cc3c(C1)nc([nH]c3=O)C)c(c(n2)C)C
• InChI: InChI=1S/C20H20N4O2/c1-10-5-6-16-14(7-10)18(11(2)12(3)21-16)20(26)24-8-15-17(9-24)22-13(4)23-19(15)25/h5-7H,8-9H2,1-4H3,(H,22,23,25)
• InChIKey: IVYFBQSQUMPUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2,3,6-trimethylquinoline-4-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-6-(2,3,6-trimethylquinoline-4-carbonyl)-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-6-[(2,3,6-trimethyl-4-quinolinyl)carbonyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

Provided by Chembridge

• Log P: 1.67
• LOG S: -3.17
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 99.8467 cm^3
• 极化性: 38.19468 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.188395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3735455
• LogD (pH = 7.4): 1.3787643
• Log P: 1.3851181