2-methyl-1-(pyrimidin-2-ylmethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 754423
• 分子式: C15H13N3O
• 平均质量: 251.28322
• 单一同位素质量: 251.10586205
• SMILES: n1(c(cc(=O)c2c1cccc2)C)Cc1ncccn1
• Canonical SMILES: Cc1cc(=O)c2c(n1Cc1ncccn1)cccc2
• InChI: InChI=1S/C15H13N3O/c1-11-9-14(19)12-5-2-3-6-13(12)18(11)10-15-16-7-4-8-17-15/h2-9H,10H2,1H3
• InChIKey: FKXRUHKYFBHSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(pyrimidin-2-ylmethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-(pyrimidin-2-ylmethyl)quinolin-4-one
• 别名: 2-methyl-1-(pyrimidin-2-ylmethyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.03924
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1780095
• LogD (pH = 7.4): 2.1780217
• Log P: 2.178022
• 摩尔折射率: 75.8602 cm^3
• 极化性: 27.555 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.48
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 2