N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 769501
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: c1(c(snn1)CNC(=O)c1oc(cc1)CSc1ncccn1)C(C)C
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCc1snnc1C(C)C
• InChI: InChI=1S/C16H17N5O2S2/c1-10(2)14-13(25-21-20-14)8-19-15(22)12-5-4-11(23-12)9-24-16-17-6-3-7-18-16/h3-7,10H,8-9H2,1-2H3,(H,19,22)
• InChIKey: DEDQXNYHERWCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.63935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6965632
• LogD (pH = 7.4): 2.696632
• Log P: 2.6966329
• 摩尔折射率: 98.9741 cm^3
• 极化性: 36.651234 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.12
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 7