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

• ChemBase编号: 479456
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1c(OCCC)cccc1)CC2
• Canonical SMILES: CCCOc1ccccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C22H22N4O3/c1-2-13-29-19-6-4-3-5-17(19)22(28)26-12-9-16-18(14-26)24-20(25-21(16)27)15-7-10-23-11-8-15/h3-8,10-11H,2,9,12-14H2,1H3,(H,24,25,27)
• InChIKey: JKGMMWQCIFNZIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-propoxybenzoyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-propoxybenzoyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-propoxybenzoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7111455
• LogD (pH = 7.4): 1.7063546
• Log P: 1.7160728
• 摩尔折射率: 110.2559 cm^3
• 极化性: 41.18306 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.95
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5