1-(2-methoxyethyl)-5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}piperidin-2-one

• ChemBase编号: 843351
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C1CN(C(=O)CC1)CCOC)CC2
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H24N4O4/c1-11-18-14-10-21(6-5-13(14)16(23)19-11)17(24)12-3-4-15(22)20(9-12)7-8-25-2/h12H,3-10H2,1-2H3,(H,18,19,23)
• InChIKey: HJQUAZPQQWZIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}piperidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-5-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}piperidin-2-one
• 别名: 7-{[1-(2-methoxyethyl)-6-oxopiperidin-3-yl]carbonyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8526849
• LogD (pH = 7.4): -1.8583518
• Log P: -1.8526051
• 摩尔折射率: 91.5773 cm^3
• 极化性: 34.75009 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.47
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 4