3-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(2,5-dimethylphenyl)urea

• ChemBase编号: 607332
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: s1c(nnc1CCCNC(=O)Nc1c(ccc(c1)C)C)N
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)NCCCc1nnc(s1)N
• InChI: InChI=1S/C14H19N5OS/c1-9-5-6-10(2)11(8-9)17-14(20)16-7-3-4-12-18-19-13(15)21-12/h5-6,8H,3-4,7H2,1-2H3,(H2,15,19)(H2,16,17,20)
• InChIKey: VUVVVIMRDCIVJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632284
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0816092
• LogD (pH = 7.4): 2.0816128
• Log P: 2.081613
• 摩尔折射率: 87.4757 cm^3
• 极化性: 31.230635 Å^3
• 极化表面积: 92.93 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: 2.18
• LOG S: -3.29
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5