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

• ChemBase编号: 636233
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(nc2n(c1CNCCCc1c(ncs1)C)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCc1scnc1C)cccc2)N1CCCC1
• InChI: InChI=1S/C20H25N5OS/c1-15-17(27-14-22-15)7-6-9-21-13-16-19(20(26)24-10-4-5-11-24)23-18-8-2-3-12-25(16)18/h2-3,8,12,14,21H,4-7,9-11,13H2,1H3
• InChIKey: RTBLXBFMQFPKPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2560283
• LogD (pH = 7.4): 0.3117566
• Log P: 1.707845
• 摩尔折射率: 108.8093 cm^3
• 极化性: 40.71002 Å^3

Provided by Chembridge

• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -4.48