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

• ChemBase编号: 522312
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(c(snn1)CNC(=O)c1oc(cc1)CN1CCN(CC1)C)C(C)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H25N5O2S/c1-12(2)16-15(25-20-19-16)10-18-17(23)14-5-4-13(24-14)11-22-8-6-21(3)7-9-22/h4-5,12H,6-11H2,1-3H3,(H,18,23)
• InChIKey: MAYSNONZGNUFBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55795443
• LogD (pH = 7.4): 1.1513703
• Log P: 1.6368687
• 摩尔折射率: 99.3819 cm^3
• 极化性: 37.25565 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.55
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6