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

• ChemBase编号: 604316
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)C1Cc2c(OCC1)cccc2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H21N3O3/c1-12-20-16-11-22(10-15(16)19(24)21(12)2)18(23)14-7-8-25-17-6-4-3-5-13(17)9-14/h3-6,14H,7-11H2,1-2H3
• InChIKey: YYSSETJZYJDBLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62943983
• LogD (pH = 7.4): 0.6294427
• Log P: 0.62944275
• 摩尔折射率: 94.1067 cm^3
• 极化性: 35.674847 Å^3
• 极化表面积: 62.21 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: 2.12
• LOG S: -3.48
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 1