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

• ChemBase编号: 552834
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c(Cc3ccc(cc3)C)cccc1)CC2
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C23H23N3O2/c1-15-7-9-17(10-8-15)13-18-5-3-4-6-19(18)23(28)26-12-11-20-21(14-26)24-16(2)25-22(20)27/h3-10H,11-14H2,1-2H3,(H,24,25,27)
• InChIKey: AFBIEHUSKADRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{2-[(4-methylphenyl)methyl]benzoyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-{2-[(4-methylphenyl)methyl]benzoyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-[2-(4-methylbenzyl)benzoyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9630475
• LogD (pH = 7.4): 2.9573803
• Log P: 2.9631271
• 摩尔折射率: 110.7849 cm^3
• 极化性: 41.250664 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.36
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3