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

• ChemBase编号: 657273
• 分子式: C21H20N4O4
• 平均质量: 392.4079
• 单一同位素质量: 392.14845514
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1c(OC)cccc1OC)CC2
• Canonical SMILES: COc1cccc(c1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)OC
• InChI: InChI=1S/C21H20N4O4/c1-28-16-6-3-7-17(29-2)18(16)21(27)25-10-8-14-15(12-25)23-19(24-20(14)26)13-5-4-9-22-11-13/h3-7,9,11H,8,10,12H2,1-2H3,(H,23,24,26)
• InChIKey: PUESTPBSPAUAAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-dimethoxybenzoyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2,6-dimethoxybenzoyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2,6-dimethoxybenzoyl)-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: 8.951107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67722183
• LogD (pH = 7.4): 0.66839904
• Log P: 0.6790712
• 摩尔折射率: 107.4465 cm^3
• 极化性: 40.048134 Å^3
• 极化表面积: 93.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.35
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 4