[3-(4-methyl-1,3-thiazol-5-yl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 526082
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c1(nc2n(c1CNCCCc1c(ncs1)C)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCc1scnc1C)cccc2C)N1CCOCC1
• InChI: InChI=1S/C21H27N5O2S/c1-15-5-4-8-26-17(13-22-7-3-6-18-16(2)23-14-29-18)19(24-20(15)26)21(27)25-9-11-28-12-10-25/h4-5,8,14,22H,3,6-7,9-13H2,1-2H3
• InChIKey: HSTHFRQIKGKZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(4-methyl-1,3-thiazol-5-yl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [3-(4-methyl-1,3-thiazol-5-yl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3715644
• LogD (pH = 7.4): 0.19232652
• Log P: 1.5969684
• 摩尔折射率: 115.384 cm^3
• 极化性: 43.18328 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.9
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 7