N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 709295
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H15N5O2S/c21-14(17-7-4-11-8-16-10-20-11)13-3-2-12(22-13)9-23-15-18-5-1-6-19-15/h1-3,5-6,8,10H,4,7,9H2,(H,16,20)(H,17,21)
• InChIKey: SDOBNVUXTBPBIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.041084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.011410894
• LogD (pH = 7.4): 0.7485507
• Log P: 0.8005782
• 摩尔折射率: 88.2311 cm^3
• 极化性: 32.894527 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.95
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7