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

• ChemBase编号: 733872
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C1CCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)C1CCC1
• InChI: InChI=1S/C17H18N4O2/c22-16-13-6-8-21(17(23)11-3-1-4-11)10-14(13)19-15(20-16)12-5-2-7-18-9-12/h2,5,7,9,11H,1,3-4,6,8,10H2,(H,19,20,22)
• InChIKey: GGOKSQGNRQKCMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36275396
• LogD (pH = 7.4): 0.35393208
• Log P: 0.36460418
• 摩尔折射率: 85.8498 cm^3
• 极化性: 32.251595 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.58
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2