2-methyl-N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 412975
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1c3oc4c(c3ccc1)CCCC4)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C20H20N4O3/c1-11-21-16-10-24(9-14(16)19(25)22-11)20(26)23-15-7-4-6-13-12-5-2-3-8-17(12)27-18(13)15/h4,6-7H,2-3,5,8-10H2,1H3,(H,23,26)(H,21,22,25)
• InChIKey: NIQKHXZAZVDCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2-methyl-4-oxo-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.185781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4981652
• LogD (pH = 7.4): 1.4919988
• Log P: 1.4982463
• 摩尔折射率: 102.0676 cm^3
• 极化性: 38.496403 Å^3
• 极化表面积: 86.94 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: 2
• Log P: 2.8
• LOG S: -4.25
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 1