7-methyl-3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 374689
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H20N4O/c1-12-4-5-14-7-15(17(22)19-16(14)6-12)11-20(2)9-13-8-18-21(3)10-13/h4-8,10H,9,11H2,1-3H3,(H,19,22)
• InChIKey: BUIMPFIUAGXIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559478
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.016477978
• LogD (pH = 7.4): 1.6847686
• Log P: 2.0864227
• 摩尔折射率: 101.695 cm^3
• 极化性: 33.12601 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.98
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4