7-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 361064
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCc1nc3c(nc1O)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H19N5O3/c1-11-20-16-10-24(9-8-12(16)18(26)21-11)17(25)7-6-15-19(27)23-14-5-3-2-4-13(14)22-15/h2-5H,6-10H2,1H3,(H,23,27)(H,20,21,26)
• InChIKey: VTOFMYQPNZJQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(3-hydroxyquinoxalin-2-yl)propanoyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.215597
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.27319568
• LogD (pH = 7.4): 0.2674413
• Log P: 0.2732865
• 摩尔折射率: 97.9219 cm^3
• 极化性: 38.37283 Å^3
• 极化表面积: 107.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.22
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3