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

• ChemBase编号: 728733
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1oc(cc1)Oc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C19H17N3O4/c1-12-20-15-11-22(10-9-14(15)18(23)21-12)19(24)16-7-8-17(26-16)25-13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H,20,21,23)
• InChIKey: PWJSIBYQHLPDHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.222159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0076629
• LogD (pH = 7.4): 1.0019898
• Log P: 1.0077366
• 摩尔折射率: 93.8915 cm^3
• 极化性: 35.37821 Å^3

Provided by Chembridge

• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.04