6-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 789059
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1Cc3c(OC1)ccc(c3)OC)C2)C)C
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H21N3O4/c1-11-20-16-9-22(8-15(16)19(24)21(11)2)18(23)13-6-12-7-14(25-3)4-5-17(12)26-10-13/h4-5,7,13H,6,8-10H2,1-3H3
• InChIKey: JZVWDPGQAXIEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18310896
• LogD (pH = 7.4): 0.18311025
• Log P: 0.18311027
• 摩尔折射率: 95.8149 cm^3
• 极化性: 36.374588 Å^3
• 极化表面积: 71.44 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: 0
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2