2-methyl-6-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 457539
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(oc1)CN1CCOCC1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H20N4O4/c1-11-18-15-9-21(8-14(15)16(22)19-11)17(23)12-6-13(25-10-12)7-20-2-4-24-5-3-20/h6,10H,2-5,7-9H2,1H3,(H,18,19,22)
• InChIKey: GHODTLSISOEBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-6-[5-(4-morpholinylmethyl)-3-furoyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.188493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4772534
• LogD (pH = 7.4): -1.1599776
• Log P: -1.1476065
• 摩尔折射率: 91.2596 cm^3
• 极化性: 33.943756 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.12
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 3