2-{[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine

• ChemBase编号: 494999
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C16H15N5O2S/c22-15(21-7-4-12-13(8-21)20-10-19-12)14-3-2-11(23-14)9-24-16-17-5-1-6-18-16/h1-3,5-6,10H,4,7-9H2,(H,19,20)
• InChIKey: LAWDEWPNKZJBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine
• IUPAC传统名: 2-{[(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}pyrimidine
• 别名: 5-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.012804269
• LogD (pH = 7.4): 0.50176716
• Log P: 0.51842964
• 摩尔折射率: 91.7259 cm^3
• 极化性: 34.007072 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 0.48
• LOG S: -2.1
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4