N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 362746
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(sc(nn1)N)C(NC(=O)c1oc(cc1)C(N1CCCCC1)C)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1ccc(o1)C(N1CCCCC1)C)(C)C
• InChI: InChI=1S/C17H25N5O2S/c1-11(22-9-5-4-6-10-22)12-7-8-13(24-12)14(23)19-17(2,3)15-20-21-16(18)25-15/h7-8,11H,4-6,9-10H2,1-3H3,(H2,18,21)(H,19,23)
• InChIKey: ABGZAPYZQWBRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.66254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8336768
• LogD (pH = 7.4): 0.9338387
• Log P: 1.6656877
• 摩尔折射率: 100.0567 cm^3
• 极化性: 36.94324 Å^3
• 极化表面积: 97.28 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: 2
• Log P: 1.46
• LOG S: -3.1
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5