3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-1-(2-hydroxypyridin-3-yl)urea

• ChemBase编号: 404787
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c(c(sc1CCCNC(=O)Nc1c(nccc1)O)C)C
• Canonical SMILES: O=C(Nc1cccnc1O)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H18N4O2S/c1-9-10(2)21-12(17-9)6-4-8-16-14(20)18-11-5-3-7-15-13(11)19/h3,5,7H,4,6,8H2,1-2H3,(H,15,19)(H2,16,18,20)
• InChIKey: CWSBEMMCDPJLJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.458092
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9323217
• LogD (pH = 7.4): 1.933255
• Log P: 1.9336438
• 摩尔折射率: 82.8821 cm^3
• 极化性: 30.683046 Å^3
• 极化表面积: 87.14 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: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.7
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5