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

• ChemBase编号: 722287
• 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(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)C)Cc1cnccn1
• InChI: InChI=1S/C17H18N4O/c1-12-3-4-13-8-14(17(22)20-16(13)7-12)10-21(2)11-15-9-18-5-6-19-15/h3-9H,10-11H2,1-2H3,(H,20,22)
• InChIKey: OHXQBEQDHAXINP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 7-methyl-3-{[methyl(pyrazin-2-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): 0.33079803
• LogD (pH = 7.4): 1.2608415
• Log P: 1.3046898
• 摩尔折射率: 87.9556 cm^3
• 极化性: 32.76518 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: 1.44
• LOG S: -2.58
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4