3,6-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 662257
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c2nc3c(c(C(=O)N4CCN(CCC4)C)c2C)cc(cc3)C)cn(nc1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1c(C)c(nc2c1cc(C)cc2)c1cnn(c1)C
• InChI: InChI=1S/C22H27N5O/c1-15-6-7-19-18(12-15)20(22(28)27-9-5-8-25(3)10-11-27)16(2)21(24-19)17-13-23-26(4)14-17/h6-7,12-14H,5,8-11H2,1-4H3
• InChIKey: RJKJOSPEHYQJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 3,6-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 3,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-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): 0.39639273
• LogD (pH = 7.4): 2.1555774
• Log P: 2.8237507
• 摩尔折射率: 123.5166 cm^3
• 极化性: 44.72535 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: 2.52
• LOG S: -4.1
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 2