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

• ChemBase编号: 678398
• 分子式: C25H39N5O2
• 平均质量: 441.60946
• 单一同位素质量: 441.31037551
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(CCCCN1CCOCC1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)CCCCN1CCOCC1
• InChI: InChI=1S/C25H39N5O2/c1-21-9-14-30-22(20-27(2)10-7-8-11-28-15-17-32-18-16-28)24(26-23(30)19-21)25(31)29-12-5-3-4-6-13-29/h9,14,19H,3-8,10-13,15-18,20H2,1-2H3
• InChIKey: DRSUYDCZNDQPNR-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}(methyl)[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[4-(morpholin-4-yl)butyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methyl-4-(4-morpholinyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3243957
• LogD (pH = 7.4): 1.1140704
• Log P: 2.4906127
• 摩尔折射率: 131.2442 cm^3
• 极化性: 49.640953 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -1.9
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 8