2-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 632396
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H17N3O4/c1-9-18-12-7-20(6-5-10(12)16(22)19-9)17(23)11-8-24-14-4-2-3-13(21)15(11)14/h8H,2-7H2,1H3,(H,18,19,22)
• InChIKey: PNNJWLCFKRMSQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42994455
• LogD (pH = 7.4): -0.43561697
• Log P: -0.42987025
• 摩尔折射率: 86.8201 cm^3
• 极化性: 31.79415 Å^3
• 极化表面积: 91.98 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.94
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 1