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

• ChemBase编号: 708511
• 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)cccc2C)CN(Cc1c(n[nH]c1)C)C
• Canonical SMILES: CN(Cc1cc2cccc(c2[nH]c1=O)C)Cc1c[nH]nc1C
• InChI: InChI=1S/C17H20N4O/c1-11-5-4-6-13-7-14(17(22)19-16(11)13)9-21(3)10-15-8-18-20-12(15)2/h4-8H,9-10H2,1-3H3,(H,18,20)(H,19,22)
• InChIKey: JTQLQUOSLUMSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-methyl-3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 8-methyl-3-({methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.674956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.035342768
• LogD (pH = 7.4): 1.653818
• Log P: 2.094117
• 摩尔折射率: 91.0705 cm^3
• 极化性: 33.127422 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.5
• LOG S: -3.5
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4