methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 359009
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(C(c1nc(cs1)C)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H27N5O2S/c1-14-6-5-7-26-17(12-24(4)16(3)20-22-15(2)13-29-20)18(23-19(14)26)21(27)25-8-10-28-11-9-25/h5-7,13,16H,8-12H2,1-4H3
• InChIKey: IMNPTEMOLTUAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: methyl[1-(4-methyl-1,3-thiazol-2-yl)ethyl]{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: N-methyl-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8555554
• LogD (pH = 7.4): 1.7197839
• Log P: 1.7562778
• 摩尔折射率: 115.2055 cm^3
• 极化性: 43.26206 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.97
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5