1-(2-chloropyridin-3-yl)-3-[2-(dimethylamino)ethyl]-3-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 373896
• 分子式: C16H21ClN4OS
• 平均质量: 352.88214
• 单一同位素质量: 352.11245999
• SMILES: C(=O)(Nc1c(nccc1)Cl)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Nc1cccnc1Cl)Cc1sccc1C)C
• InChI: InChI=1S/C16H21ClN4OS/c1-12-6-10-23-14(12)11-21(9-8-20(2)3)16(22)19-13-5-4-7-18-15(13)17/h4-7,10H,8-9,11H2,1-3H3,(H,19,22)
• InChIKey: AJWSXADITMTHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridin-3-yl)-3-[2-(dimethylamino)ethyl]-3-[(3-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 1-(2-chloropyridin-3-yl)-3-[2-(dimethylamino)ethyl]-3-[(3-methylthiophen-2-yl)methyl]urea
• 别名: N'-(2-chloropyridin-3-yl)-N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.249746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24806651
• LogD (pH = 7.4): 2.003698
• Log P: 3.1007326
• 摩尔折射率: 97.6631 cm^3
• 极化性: 36.309166 Å^3
• 极化表面积: 48.47 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: 2.84
• LOG S: -4.2
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6