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

• ChemBase编号: 781403
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1cc(c3c(C)cccc3)ccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C21H20N4O2/c1-13-5-2-3-8-16(13)14-6-4-7-15(11-14)20(27)25-10-9-17-18(12-25)23-21(22)24-19(17)26/h2-8,11H,9-10,12H2,1H3,(H3,22,23,24,26)
• InChIKey: WUXOTOMJNNXEHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2262678
• LogD (pH = 7.4): 2.2340155
• Log P: 2.2421796
• 摩尔折射率: 104.9827 cm^3
• 极化性: 40.13279 Å^3
• 极化表面积: 87.79 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: 2
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 2