N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 700366
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H17N5O2S/c23-16(21-15-10-20-14-4-1-2-9-22(14)15)13-6-5-12(24-13)11-25-17-18-7-3-8-19-17/h3,5-8,10H,1-2,4,9,11H2,(H,21,23)
• InChIKey: VEEOLDBGJRVWCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: 5-[(pyrimidin-2-ylthio)methyl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.394608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2308707
• LogD (pH = 7.4): 1.8551887
• Log P: 1.8827922
• 摩尔折射率: 97.0867 cm^3
• 极化性: 35.869125 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.62
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5