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

• ChemBase编号: 418072
• 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)c1cc(=O)c3c(o1)cc(cc3)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C19H17N3O4/c1-10-3-4-13-15(23)8-17(26-16(13)7-10)19(25)22-6-5-12-14(9-22)20-11(2)21-18(12)24/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,21,24)
• InChIKey: MKOXGTACVDDIEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-(7-methyl-4-oxo-4H-chromene-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-7-(7-methyl-4-oxochromene-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-7-[(7-methyl-4-oxo-4H-chromen-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5375363
• LogD (pH = 7.4): 0.5318647
• Log P: 0.5376114
• 摩尔折射率: 96.3269 cm^3
• 极化性: 35.437107 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.41
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 1