1-(8-methyl-3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)piperidine

• ChemBase编号: 830877
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1C(c2nccs2)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC1c1nccs1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C22H27N5OS/c1-16-7-5-13-27-18(15-26-12-6-8-17(26)21-23-9-14-29-21)19(24-20(16)27)22(28)25-10-3-2-4-11-25/h5,7,9,13-14,17H,2-4,6,8,10-12,15H2,1H3
• InChIKey: AEIYXIHOQYGADL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methyl-3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)piperidine
• IUPAC传统名: 1-(8-methyl-3-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}imidazo[1,2-a]pyridine-2-carbonyl)piperidine
• 别名: 8-methyl-2-(1-piperidinylcarbonyl)-3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}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): 1.7136549
• LogD (pH = 7.4): 2.6926754
• Log P: 2.7427638
• 摩尔折射率: 116.4739 cm^3
• 极化性: 43.74915 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.44
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4