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

• ChemBase编号: 778089
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)C(O)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)C(O)C
• InChI: InChI=1S/C15H16N4O3/c1-9(20)15(22)19-7-4-11-12(8-19)17-13(18-14(11)21)10-2-5-16-6-3-10/h2-3,5-6,9,20H,4,7-8H2,1H3,(H,17,18,21)
• InChIKey: GQEXTVPPVFYWFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.113172
• LogD (pH = 7.4): -1.117963
• Log P: -1.1082445
• 摩尔折射率: 80.0457 cm^3
• 极化性: 29.953281 Å^3
• 极化表面积: 94.89 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: 2
• Log P: -0.22
• LOG S: -2.51
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2