N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 861438
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCSCc1ccccc1C
• InChI: InChI=1S/C17H18N4OS/c1-13-5-2-3-6-14(13)12-23-10-8-18-16(22)15-11-21-9-4-7-19-17(21)20-15/h2-7,9,11H,8,10,12H2,1H3,(H,18,22)
• InChIKey: QDSQZHJIAHPIPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{2-[(2-methylbenzyl)thio]ethyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.443354
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1939352
• LogD (pH = 7.4): 2.193947
• Log P: 2.1939473
• 摩尔折射率: 95.2216 cm^3
• 极化性: 35.19278 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.76
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6