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

• ChemBase编号: 665107
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c3nccnc3ccc1)CC2)N(C)C
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H18N6O2/c1-23(2)18-21-14-10-24(9-6-11(14)16(25)22-18)17(26)12-4-3-5-13-15(12)20-8-7-19-13/h3-5,7-8H,6,9-10H2,1-2H3,(H,21,22,25)
• InChIKey: OVRXCMRKBYGASA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08191062
• LogD (pH = 7.4): -0.06288868
• Log P: -0.05304914
• 摩尔折射率: 96.267 cm^3
• 极化性: 36.847984 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.89
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2