4-(3,4-dimethylpiperazine-1-carbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 556356
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(C(=O)N2CC(N(CC2)C)C)c2c(nc(c3cn(nc3)C)c1)c(c(cc2)C)C
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1cc(nc2c1ccc(c2C)C)c1cnn(c1)C
• InChI: InChI=1S/C22H27N5O/c1-14-6-7-18-19(22(28)27-9-8-25(4)15(2)12-27)10-20(24-21(18)16(14)3)17-11-23-26(5)13-17/h6-7,10-11,13,15H,8-9,12H2,1-5H3
• InChIKey: GFDHWOYAECXZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethylpiperazine-1-carbonyl)-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(3,4-dimethylpiperazine-1-carbonyl)-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(3,4-dimethylpiperazin-1-yl)carbonyl]-7,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4513608
• LogD (pH = 7.4): 2.9569201
• Log P: 3.180366
• 摩尔折射率: 123.07 cm^3
• 极化性: 44.726402 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.82
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2