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

• ChemBase编号: 768519
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)c1cc(c(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H17N3O3/c1-10-7-11(3-4-14(10)22-2)16(21)19-6-5-12-13(8-19)17-9-18-15(12)20/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18,20)
• InChIKey: MISKHHPDVSIUQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-methoxy-3-methylbenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4-methoxy-3-methylbenzoyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(4-methoxy-3-methylbenzoyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.664904
• LogD (pH = 7.4): 0.66081816
• Log P: 0.6649631
• 摩尔折射率: 83.0204 cm^3
• 极化性: 30.60152 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.05
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 2