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

• ChemBase编号: 754460
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)CCc1nc3c(nc1O)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H17N5O3/c24-16(23-8-7-11-15(9-23)19-10-20-17(11)25)6-5-14-18(26)22-13-4-2-1-3-12(13)21-14/h1-4,10H,5-9H2,(H,22,26)(H,19,20,25)
• InChIKey: RQTIECNKPHDWAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.355982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.22451434
• LogD (pH = 7.4): 0.22034436
• Log P: 0.22458777
• 摩尔折射率: 93.4314 cm^3
• 极化性: 36.535126 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: 0.98
• LOG S: -2.6
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3