6-(2,8-dimethylquinoline-4-carbonyl)-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 502773
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c3c(nc(c1)C)c(ccc3)C)C2
• Canonical SMILES: Cc1cc(C(=O)N2Cc3c(C2)nc([nH]c3=O)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H18N4O2/c1-10-5-4-6-13-14(7-11(2)20-17(10)13)19(25)23-8-15-16(9-23)21-12(3)22-18(15)24/h4-7H,8-9H2,1-3H3,(H,21,22,24)
• InChIKey: JOEOVUAEPXJHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,8-dimethylquinoline-4-carbonyl)-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(2,8-dimethylquinoline-4-carbonyl)-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(2,8-dimethyl-4-quinolinyl)carbonyl]-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.188393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8679256
• LogD (pH = 7.4): 0.8654429
• Log P: 0.8716967
• 摩尔折射率: 94.8055 cm^3
• 极化性: 36.4322 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.67
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1