4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase编号: 328692
• 分子式: C27H28N6S
• 平均质量: 468.61642
• 单一同位素质量: 468.20961593
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(Cc2n(c3nccs3)ccc2)CC1
• Canonical SMILES: Cc1ccccc1Cc1nc2c(n1C1CCN(CC1)Cc1cccn1c1nccs1)nccc2
• InChI: InChI=1S/C27H28N6S/c1-20-6-2-3-7-21(20)18-25-30-24-9-4-12-28-26(24)33(25)22-10-15-31(16-11-22)19-23-8-5-14-32(23)27-29-13-17-34-27/h2-9,12-14,17,22H,10-11,15-16,18-19H2,1H3
• InChIKey: YUPOHVHIQRRIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC传统名: 4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• 别名: 2-(2-methylbenzyl)-3-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-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): 2.4007046
• LogD (pH = 7.4): 4.1747217
• Log P: 5.0796375
• 摩尔折射率: 146.24 cm^3
• 极化性: 52.66321 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.79
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6