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

• ChemBase编号: 762636
• 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)C(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C21H19N3O2/c25-20-17-11-12-24(13-18(17)22-14-23-20)21(26)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,19H,11-13H2,(H,22,23,25)
• InChIKey: QBZPTOWOUOQREC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9660938
• LogD (pH = 7.4): 1.9620235
• Log P: 1.9661686
• 摩尔折射率: 100.2369 cm^3
• 极化性: 37.936184 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: 2.49
• LOG S: -3.85
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3