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

• ChemBase编号: 676016
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c3c(nc(c1)OC)cccc3)CC2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C18H16N4O3/c1-25-16-8-13(11-4-2-3-5-14(11)21-16)18(24)22-7-6-12-15(9-22)19-10-20-17(12)23/h2-5,8,10H,6-7,9H2,1H3,(H,19,20,23)
• InChIKey: LVDMZOXDFVKARV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.89950883
• Log P: 0.9036539
• 摩尔折射率: 92.214 cm^3
• 极化性: 35.430695 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.365077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90358555

Provided by Chembridge

• Log P: 1.01
• LOG S: -2.52
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1