2-(dimethylamino)-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: 614543
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(c(=O)[nH]c(n2)N(C)C)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H20N4O4/c1-21(2)18-19-12-8-22(7-6-10(12)16(24)20-18)17(25)11-9-26-14-5-3-4-13(23)15(11)14/h9H,3-8H2,1-2H3,(H,19,20,24)
• InChIKey: LEQNOHZDPCGXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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

• Log P: -0.16666366
• 摩尔折射率: 95.6882 cm^3
• 极化性: 34.78007 Å^3
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.006225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18781921
• LogD (pH = 7.4): -0.1763827

Provided by Chembridge

• Log P: -0.06
• LOG S: -3.06
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1