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

• ChemBase编号: 783057
• 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)CN(C(=O)CC(c1ccc(cc1)C)c1ccccc1)CC2
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C23H23N3O2/c1-16-7-9-18(10-8-16)20(17-5-3-2-4-6-17)13-22(27)26-12-11-19-21(14-26)24-15-25-23(19)28/h2-10,15,20H,11-14H2,1H3,(H,24,25,28)
• InChIKey: CTATUPCTEQYROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(4-methylphenyl)-3-phenylpropanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[3-(4-methylphenyl)-3-phenylpropanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[3-(4-methylphenyl)-3-phenylpropanoyl]-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): 2.668117
• LogD (pH = 7.4): 2.6640463
• Log P: 2.6681914
• 摩尔折射率: 109.8532 cm^3
• 极化性: 41.546215 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: 3.41
• LOG S: -4.83
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4