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

• ChemBase编号: 821764
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1c(c3c(C)cccc3)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1c1ccccc1C)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C21H19N3O2/c1-14-6-2-3-7-15(14)16-8-4-5-9-17(16)21(26)24-11-10-18-19(12-24)22-13-23-20(18)25/h2-9,13H,10-12H2,1H3,(H,22,23,25)
• InChIKey: YOBHECQUEDCVJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4697847
• LogD (pH = 7.4): 2.4657147
• Log P: 2.4698598
• 摩尔折射率: 101.6934 cm^3
• 极化性: 39.00852 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.18
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2