7-(3-hydroxypyridine-2-carbonyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 380419
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1ncccc1O)CC2
• Canonical SMILES: Oc1cccnc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H14N4O3/c1-8-16-10-7-18(6-4-9(10)13(20)17-8)14(21)12-11(19)3-2-5-15-12/h2-3,5,19H,4,6-7H2,1H3,(H,16,17,20)
• InChIKey: JDAXFSDEPMXDFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5090456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13165529
• LogD (pH = 7.4): -0.372147
• Log P: -0.12747571
• 摩尔折射率: 75.4585 cm^3
• 极化性: 27.923765 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.75
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 1