6,8-dimethyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 781255
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1cc2cc(C)cc(c2[nH]c1=O)C)C)C
• InChI: InChI=1S/C22H27N3O/c1-14-6-7-23-20(10-14)11-17(4)25(5)13-19-12-18-9-15(2)8-16(3)21(18)24-22(19)26/h6-10,12,17H,11,13H2,1-5H3,(H,24,26)
• InChIKey: VQTVFKMXPJMPFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9944679
• LogD (pH = 7.4): 2.65094
• Log P: 4.2027926
• 摩尔折射率: 109.3131 cm^3
• 极化性: 40.818798 Å^3
• 极化表面积: 45.23 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: 3.8
• LOG S: -3.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5