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

• ChemBase编号: 648923
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN(C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O/c1-13(2)23(11-15-9-20-22(4)10-15)12-17-8-16-7-14(3)5-6-18(16)21-19(17)24/h5-10,13H,11-12H2,1-4H3,(H,21,24)
• InChIKey: NMYXKSDPJLZEIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-({[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({isopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-6-methyl-1H-quinolin-2-one
• 别名: 3-({isopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30022234
• LogD (pH = 7.4): 2.0722215
• Log P: 2.8598058
• 摩尔折射率: 110.8624 cm^3
• 极化性: 36.81258 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.93
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5