2-(dimethylamino)-7-(oxolane-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 836049
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)C1OCCC1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)C1CCCO1
• InChI: InChI=1S/C14H20N4O3/c1-17(2)14-15-10-8-18(6-5-9(10)12(19)16-14)13(20)11-4-3-7-21-11/h11H,3-8H2,1-2H3,(H,15,16,19)
• InChIKey: REPZSIFEDXKPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(oxolane-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(oxolane-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-(tetrahydrofuran-2-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83856916
• LogD (pH = 7.4): -0.7995907
• Log P: -0.78942394
• 摩尔折射率: 77.9438 cm^3
• 极化性: 29.13754 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.05
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2