{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(5-tert-butyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 602907
• 分子式: C24H34N6O
• 平均质量: 422.56636
• 单一同位素质量: 422.27940974
• SMILES: c1(nc2n(c1CNCc1n[nH]c(c1)C(C)(C)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCc1n[nH]c(c1)C(C)(C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C24H34N6O/c1-17-9-12-30-19(16-25-15-18-14-20(28-27-18)24(2,3)4)22(26-21(30)13-17)23(31)29-10-7-5-6-8-11-29/h9,12-14,25H,5-8,10-11,15-16H2,1-4H3,(H,27,28)
• InChIKey: AOALHPSZXIHZCA-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}[(5-tert-butyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(5-tert-butyl-1H-pyrazol-3-yl)methyl]amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.917527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9882019
• LogD (pH = 7.4): 3.2079659
• Log P: 3.3052847
• 摩尔折射率: 125.6671 cm^3
• 极化性: 47.103817 Å^3
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -5.65
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 6