3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[5-(dimethylamino)-2-methylphenyl]urea

• ChemBase编号: 757698
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: s1c(nnc1CCNC(=O)Nc1cc(N(C)C)ccc1C)N
• Canonical SMILES: O=C(Nc1cc(ccc1C)N(C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H20N6OS/c1-9-4-5-10(20(2)3)8-11(9)17-14(21)16-7-6-12-18-19-13(15)22-12/h4-5,8H,6-7H2,1-3H3,(H2,15,19)(H2,16,17,21)
• InChIKey: QIUZDNOLPTYFOR-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-[5-(dimethylamino)-2-methylphenyl]urea
• IUPAC传统名: 3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-[5-(dimethylamino)-2-methylphenyl]urea
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-N'-[5-(dimethylamino)-2-methylphenyl]urea

理论计算性质

JChem

• Acid pKa: 13.505477
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3226981
• LogD (pH = 7.4): 1.386694
• Log P: 1.3875744
• 摩尔折射率: 92.1081 cm^3
• 极化性: 32.460567 Å^3
• 极化表面积: 96.17 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: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.2
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5