1-[7-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]azepane

• ChemBase编号: 759409
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1CCSCC1)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CN1CCSCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H28N4OS/c1-16-6-9-24-17(15-22-10-12-26-13-11-22)19(21-18(24)14-16)20(25)23-7-4-2-3-5-8-23/h6,9,14H,2-5,7-8,10-13,15H2,1H3
• InChIKey: YZEPXBOHGLJAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]azepane
• IUPAC传统名: 1-[7-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]azepane
• 别名: 2-(1-azepanylcarbonyl)-7-methyl-3-(4-thiomorpholinylmethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99603933
• LogD (pH = 7.4): 2.3378446
• Log P: 2.474305
• 摩尔折射率: 110.0007 cm^3
• 极化性: 41.27554 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.33
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3