1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 586866
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C20H22N4OS/c1-14-5-3-6-17(13-14)26-16-7-11-23(12-8-16)19(25)18-15(2)22-20-21-9-4-10-24(18)20/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3
• InChIKey: VJOUJLUXIBHLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• 别名: 2-methyl-3-({4-[(3-methylphenyl)thio]piperidin-1-yl}carbonyl)imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.900548
• LogD (pH = 7.4): 1.9006227
• Log P: 1.9006237
• 摩尔折射率: 107.5499 cm^3
• 极化性: 39.89437 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.43
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 3