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

• ChemBase编号: 601260
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc2n(c1CNCCc1nc[nH]c1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCc1c[nH]cn1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H28N6O/c1-16-7-11-27-18(14-22-8-6-17-13-23-15-24-17)20(25-19(27)12-16)21(28)26-9-4-2-3-5-10-26/h7,11-13,15,22H,2-6,8-10,14H2,1H3,(H,23,24)
• InChIKey: UTHVAIKGDYGEQD-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}[2-(1H-imidazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-2-(1H-imidazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.453782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7250164
• LogD (pH = 7.4): 0.39519396
• Log P: 1.6545861
• 摩尔折射率: 111.0905 cm^3
• 极化性: 41.59325 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: 1.33
• LOG S: -4.02
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 6