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

• ChemBase编号: 712127
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1oc(cc1)Oc1ccccc1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C19H17N3O4/c1-12-20-15-11-22(10-14(15)18(23)21(12)2)19(24)16-8-9-17(26-16)25-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
• InChIKey: JBXBTGZNVYKOFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-(5-phenoxyfuran-2-carbonyl)-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-(5-phenoxyfuran-2-carbonyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-(5-phenoxy-2-furoyl)-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): 0.94275105
• LogD (pH = 7.4): 0.9427514
• Log P: 0.9427514
• 摩尔折射率: 94.0332 cm^3
• 极化性: 35.378178 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.08
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 3