1-(6-chloro-2-methylpyridin-3-yl)-3-(2-methoxyethyl)-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 518896
• 分子式: C15H18ClN3O2S
• 平均质量: 339.84032
• 单一同位素质量: 339.08082551
• SMILES: C(=O)(Nc1c(nc(cc1)Cl)C)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(nc1C)Cl)Cc1cscc1
• InChI: InChI=1S/C15H18ClN3O2S/c1-11-13(3-4-14(16)17-11)18-15(20)19(6-7-21-2)9-12-5-8-22-10-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,20)
• InChIKey: JLMICECWPZKFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylpyridin-3-yl)-3-(2-methoxyethyl)-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 1-(6-chloro-2-methylpyridin-3-yl)-3-(2-methoxyethyl)-3-(thiophen-3-ylmethyl)urea
• 别名: N'-(6-chloro-2-methylpyridin-3-yl)-N-(2-methoxyethyl)-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.262222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5206041
• LogD (pH = 7.4): 2.520616
• Log P: 2.520622
• 摩尔折射率: 90.4537 cm^3
• 极化性: 33.661083 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.16
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6