1-[2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 439172
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nc2n(c1CNCCN1C(=O)NCC1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCN1CCNC1=O)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H30N6O2/c1-16-6-11-27-17(15-22-7-12-26-13-8-23-21(26)29)19(24-18(27)14-16)20(28)25-9-4-2-3-5-10-25/h6,11,14,22H,2-5,7-10,12-13,15H2,1H3,(H,23,29)
• InChIKey: YDEPJXVYLDRCMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]imidazolidin-2-one
• 别名: 1-[2-({[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)ethyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.506039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6991576
• LogD (pH = 7.4): 0.031511366
• Log P: 0.6942428
• 摩尔折射率: 113.2406 cm^3
• 极化性: 42.418755 Å^3
• 极化表面积: 81.98 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: 1.08
• LOG S: -4.35
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 6