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

• ChemBase编号: 499463
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C(OCCC)C)CC2
• Canonical SMILES: CCCOC(C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-9-25-12(2)18(24)22-8-6-14-15(11-22)20-16(21-17(14)23)13-5-4-7-19-10-13/h4-5,7,10,12H,3,6,8-9,11H2,1-2H3,(H,20,21,23)
• InChIKey: LHUOCLPOVZJBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-propoxypropanoyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-propoxypropanoyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-propoxypropanoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41236234
• LogD (pH = 7.4): 0.40354025
• Log P: 0.41421232
• 摩尔折射率: 94.0695 cm^3
• 极化性: 35.523823 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: 1.66
• LOG S: -3.11
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5