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

• ChemBase编号: 614967
• 分子式: C17H14N6O3
• 平均质量: 350.33146
• 单一同位素质量: 350.11273834
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C17H14N6O3/c24-14-8-19-12(7-20-14)17(26)23-6-3-11-13(9-23)21-15(22-16(11)25)10-1-4-18-5-2-10/h1-2,4-5,7-8H,3,6,9H2,(H,20,24)(H,21,22,25)
• InChIKey: SUVHHCYNAHEVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-hydroxypyrazine-2-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-hydroxypyrazin-2-yl)carbonyl]-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: 8.914655
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7691428
• LogD (pH = 7.4): -0.77609193
• Log P: -0.7641886
• 摩尔折射率: 92.1287 cm^3
• 极化性: 33.892044 Å^3
• 极化表面积: 120.67 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: 7
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.19
• 极化表面积: 124.96 Å^2
• 可自由旋转的化学键: 2