1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 475451
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C21H22N4O2S/c1-14-18(25-12-6-10-22-21(25)23-14)20(27)24-11-5-7-15(13-24)19(26)16-8-3-4-9-17(16)28-2/h3-4,6,8-10,12,15H,5,7,11,13H2,1-2H3
• InChIKey: COTYECATGANMPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.084957
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7680572
• LogD (pH = 7.4): 1.768132
• Log P: 1.7681329
• 摩尔折射率: 112.9343 cm^3
• 极化性: 41.8746 Å^3
• 极化表面积: 67.57 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: 2.19
• LOG S: -4.52
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3