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

• ChemBase编号: 750372
• 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)CN(C(=O)c1ncccc1OC)CC2
• Canonical SMILES: COc1cccnc1C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C14H14N4O3/c1-21-11-3-2-5-15-12(11)14(20)18-6-4-9-10(7-18)16-8-17-13(9)19/h2-3,5,8H,4,6-7H2,1H3,(H,16,17,19)
• InChIKey: RRXAJZNMYGEHMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68035364
• LogD (pH = 7.4): -0.68442553
• Log P: -0.6802804
• 摩尔折射率: 75.4503 cm^3
• 极化性: 27.992111 Å^3
• 极化表面积: 83.89 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: 1
• Log P: -0.38
• LOG S: -2.27
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 2