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

• ChemBase编号: 861504
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1occc1)CC2
• Canonical SMILES: O=C(c1ccco1)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C17H14N4O3/c22-16-12-5-8-21(17(23)14-2-1-9-24-14)10-13(12)19-15(20-16)11-3-6-18-7-4-11/h1-4,6-7,9H,5,8,10H2,(H,19,20,22)
• InChIKey: LSHOQRFREIJJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-2-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(furan-2-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-furoyl)-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: 8.994253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04973362
• LogD (pH = 7.4): 0.044942178
• Log P: 0.05466036
• 摩尔折射率: 86.911 cm^3
• 极化性: 31.900118 Å^3
• 极化表面积: 87.8 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: -0.45
• LOG S: -2.48
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2