2-(4-hydroxypiperidin-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 731132
• 分子式: C26H27N5O2S
• 平均质量: 473.58988
• 单一同位素质量: 473.18854613
• SMILES: c1(c(C(=O)NCc2nc3n(c2)cccc3)ccc(n1)c1ccc(SC)cc1)N1CCC(CC1)O
• Canonical SMILES: CSc1ccc(cc1)c1ccc(c(n1)N1CCC(CC1)O)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C26H27N5O2S/c1-34-21-7-5-18(6-8-21)23-10-9-22(25(29-23)30-14-11-20(32)12-15-30)26(33)27-16-19-17-31-13-3-2-4-24(31)28-19/h2-10,13,17,20,32H,11-12,14-16H2,1H3,(H,27,33)
• InChIKey: NUIMBYFQMCNXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxypiperidin-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 2-(4-hydroxypiperidin-1-yl)-N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-[4-(methylsulfanyl)phenyl]pyridine-3-carboxamide
• 别名: 2-(4-hydroxy-1-piperidinyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-[4-(methylthio)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.115254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5169625
• LogD (pH = 7.4): 3.0892096
• Log P: 3.1039922
• 摩尔折射率: 137.8345 cm^3
• 极化性: 52.72861 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.0
• LOG S: -7.39
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5