3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(pyrimidin-4-yl)ethyl]urea

• ChemBase编号: 832403
• 分子式: C13H18N6O2S
• 平均质量: 322.38602
• 单一同位素质量: 322.12119485
• SMILES: c1(sc(nn1)CCOCC)NC(=O)NC(c1ncncc1)C
• Canonical SMILES: CCOCCc1nnc(s1)NC(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C13H18N6O2S/c1-3-21-7-5-11-18-19-13(22-11)17-12(20)16-9(2)10-4-6-14-8-15-10/h4,6,8-9H,3,5,7H2,1-2H3,(H2,16,17,19,20)
• InChIKey: BHAMYWWUARVWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(pyrimidin-4-yl)ethyl]urea
• IUPAC传统名: 3-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-1-[1-(pyrimidin-4-yl)ethyl]urea
• 别名: N-[5-(2-ethoxyethyl)-1,3,4-thiadiazol-2-yl]-N'-(1-pyrimidin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 10.314478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5543163
• LogD (pH = 7.4): 0.55384314
• Log P: 0.55434555
• 摩尔折射率: 84.8896 cm^3
• 极化性: 31.015684 Å^3
• 极化表面积: 101.92 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: 2
• Log P: -0.39
• LOG S: -2.53
• 极化表面积: 101.92 Å^2
• 可自由旋转的化学键: 7