7-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 849877
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cc(OCCOCC)ccc1)CC2
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H23N3O4/c1-3-25-9-10-26-15-6-4-5-14(11-15)19(24)22-8-7-16-17(12-22)20-13(2)21-18(16)23/h4-6,11H,3,7-10,12H2,1-2H3,(H,20,21,23)
• InChIKey: ZVSLWTHZXVKHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(2-ethoxyethoxy)benzoyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50999683
• LogD (pH = 7.4): 0.50432616
• Log P: 0.5100729
• 摩尔折射率: 98.2618 cm^3
• 极化性: 36.899017 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.81
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6