4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 376427
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)c2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2
• InChI: InChI=1S/C22H27N5OS/c1-15-24-19(14-29-15)22(28)26-11-8-17(9-12-26)27-20(13-16-5-2-3-6-16)25-18-7-4-10-23-21(18)27/h4,7,10,14,16-17H,2-3,5-6,8-9,11-13H2,1H3
• InChIKey: RBIBUCGGDMCKSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[2-(cyclopentylmethyl)imidazo[4,5-b]pyridin-3-yl]-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• 别名: 2-(cyclopentylmethyl)-3-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8882093
• LogD (pH = 7.4): 2.8891404
• Log P: 2.8891523
• 摩尔折射率: 112.9478 cm^3
• 极化性: 43.792187 Å^3
• 极化表面积: 63.91 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: 2.76
• LOG S: -5.79
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4