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

• ChemBase编号: 858972
• 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)CC(c1ccccc1)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-16-24-21-15-26(13-12-19(21)23(28)25-16)22(27)14-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,20H,12-15H2,1H3,(H,24,25,28)
• InChIKey: QIBVQDHBVGONFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,3-diphenylpropanoyl)-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(3,3-diphenylpropanoyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(3,3-diphenylpropanoyl)-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): 2.203386
• LogD (pH = 7.4): 2.197722
• Log P: 2.2034688
• 摩尔折射率: 109.3025 cm^3
• 极化性: 41.624275 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.96
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4