7-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 422582
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Cc1c3c(oc1)ccc(c3)CC)CC2
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H21N3O3/c1-3-13-4-5-18-16(8-13)14(11-26-18)9-19(24)23-7-6-15-17(10-23)21-12(2)22-20(15)25/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,21,22,25)
• InChIKey: XERDKWATFTYTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-ethyl-1-benzofuran-3-yl)acetyl]-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): 1.4551138
• LogD (pH = 7.4): 1.4494438
• Log P: 1.4551905
• 摩尔折射率: 98.5412 cm^3
• 极化性: 38.165367 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.21
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3