4-[8-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine

• ChemBase编号: 468291
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCSCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCSCC1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C18H24N4O2S/c1-14-3-2-4-22-15(13-20-7-11-25-12-8-20)16(19-17(14)22)18(23)21-5-9-24-10-6-21/h2-4H,5-13H2,1H3
• InChIKey: DJMYWYCBJCUYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[8-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine
• IUPAC传统名: 4-[8-methyl-3-(thiomorpholin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carbonyl]morpholine
• 别名: 8-methyl-2-(4-morpholinylcarbonyl)-3-(4-thiomorpholinylmethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46986428
• LogD (pH = 7.4): 0.8373126
• Log P: 0.9608698
• 摩尔折射率: 102.3322 cm^3
• 极化性: 38.2965 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.33
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3