7-methyl-3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 381229
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(Cc1ncncc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)C)Cc1ccncn1
• InChI: InChI=1S/C17H18N4O/c1-12-3-4-13-8-14(17(22)20-16(13)7-12)9-21(2)10-15-5-6-18-11-19-15/h3-8,11H,9-10H2,1-2H3,(H,20,22)
• InChIKey: KGPUQBFKLDSURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7404651
• LogD (pH = 7.4): 1.760432
• Log P: 1.8165243
• 摩尔折射率: 88.9337 cm^3
• 极化性: 32.76874 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4