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

• ChemBase编号: 383480
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1oc3c(c1C)ccc(c3)C)C2)C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H19N3O3/c1-10-5-6-13-11(2)17(25-16(13)7-10)19(24)22-8-14-15(9-22)20-12(3)21(4)18(14)23/h5-7H,8-9H2,1-4H3
• InChIKey: RJSBGAGPSMBGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2,3-dimethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-[(3,6-dimethyl-1-benzofuran-2-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3988922
• LogD (pH = 7.4): 1.3988938
• Log P: 1.3988938
• 摩尔折射率: 94.9492 cm^3
• 极化性: 36.04414 Å^3
• 极化表面积: 66.12 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: 0
• Log P: 1.45
• LOG S: -2.9
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 1