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

• ChemBase编号: 565937
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1c3c(nc(c1)C)cc(cc3C)C)CC2
• Canonical SMILES: Cc1nc2cc(C)cc(c2c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)C)C
• InChI: InChI=1S/C21H22N4O2/c1-11-7-12(2)19-16(9-13(3)22-17(19)8-11)21(27)25-6-5-15-18(10-25)23-14(4)24-20(15)26/h7-9H,5-6,10H2,1-4H3,(H,23,24,26)
• InChIKey: XIQVYYGNQGYSMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6471696
• LogD (pH = 7.4): 1.6676879
• Log P: 1.6737794
• 摩尔折射率: 104.6017 cm^3
• 极化性: 40.03647 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.45
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 1