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

• ChemBase编号: 426059
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C22H21N3O2/c1-15-23-19-14-25(13-12-18(19)21(26)24-15)22(27)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,20H,12-14H2,1H3,(H,23,24,26)
• InChIKey: FQLPDFXJVZCTTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0147839
• LogD (pH = 7.4): 2.0091205
• Log P: 2.0148673
• 摩尔折射率: 104.7274 cm^3
• 极化性: 39.77883 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: 3.1
• LOG S: -4.47
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3