4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-7-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 841120
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)C)c1)cc(cc2)C)N1C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)C(=O)c1cc(nc2c1ccc(c2)C)c1cnn(c1)C
• InChI: InChI=1S/C22H27N5O/c1-15-6-7-18-19(22(28)27-9-5-8-25(3)13-16(27)2)11-20(24-21(18)10-15)17-12-23-26(4)14-17/h6-7,10-12,14,16H,5,8-9,13H2,1-4H3
• InChIKey: YGJQJLUJMYTYOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-7-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(2,4-dimethyl-1,4-diazepane-1-carbonyl)-7-methyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-[(2,4-dimethyl-1,4-diazepan-1-yl)carbonyl]-7-methyl-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): 0.039061293
• LogD (pH = 7.4): 1.812381
• Log P: 2.7269044
• 摩尔折射率: 122.8942 cm^3
• 极化性: 44.807163 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: 2.69
• LOG S: -4.25
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2