3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase编号: 569542
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: s1c(nnc1CCNC(=O)Nc1c(CN2CCCCC2)cccc1)N
• Canonical SMILES: O=C(Nc1ccccc1CN1CCCCC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H24N6OS/c18-16-22-21-15(25-16)8-9-19-17(24)20-14-7-3-2-6-13(14)12-23-10-4-1-5-11-23/h2-3,6-7H,1,4-5,8-12H2,(H2,18,22)(H2,19,20,24)
• InChIKey: LYHFUGMKNHMWSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[2-(piperidin-1-ylmethyl)phenyl]urea
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-[2-(piperidin-1-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.075839
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2401568
• LogD (pH = 7.4): 0.524045
• Log P: 1.557872
• 摩尔折射率: 103.323 cm^3
• 极化性: 37.690407 Å^3
• 极化表面积: 96.17 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: 4
• 质子供体: 3
• Log P: 1.58
• LOG S: -3.18
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6