3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

• ChemBase编号: 672388
• 分子式: C14H22N6OS2
• 平均质量: 354.49408
• 单一同位素质量: 354.12965135
• SMILES: c1(sc(nn1)CCN(CC)CC)NC(=O)NCc1nc(sc1)C
• Canonical SMILES: CCN(CCc1nnc(s1)NC(=O)NCc1csc(n1)C)CC
• InChI: InChI=1S/C14H22N6OS2/c1-4-20(5-2)7-6-12-18-19-14(23-12)17-13(21)15-8-11-9-22-10(3)16-11/h9H,4-8H2,1-3H3,(H2,15,17,19,21)
• InChIKey: NEZKEOBYNNSCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• IUPAC传统名: 3-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-1-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
• 别名: N-{5-[2-(diethylamino)ethyl]-1,3,4-thiadiazol-2-yl}-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.331127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6463293
• LogD (pH = 7.4): 0.12274771
• Log P: 1.0075663
• 摩尔折射率: 95.1047 cm^3
• 极化性: 34.98769 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.92
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 8