{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 527092
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(nc2n(c1CNC(c1c(nn(c1)C)C)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNC(c1cn(nc1C)C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H32N6O/c1-16-9-12-29-20(14-24-17(2)19-15-27(4)26-18(19)3)22(25-21(29)13-16)23(30)28-10-7-5-6-8-11-28/h9,12-13,15,17,24H,5-8,10-11,14H2,1-4H3
• InChIKey: VGONXDGCNFVQQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(1,3-dimethylpyrazol-4-yl)ethyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1-(1,3-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.19
• 极化表面积: 67.46 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28964898
• LogD (pH = 7.4): 1.9724311
• Log P: 2.4303768
• 摩尔折射率: 131.8722 cm^3
• 极化性: 45.18069 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5