3-[2-(dimethylamino)ethyl]-1-(6-fluoropyridin-3-yl)-3-[(5-methylthiophen-2-yl)methyl]urea

• ChemBase编号: 317544
• 分子式: C16H21FN4OS
• 平均质量: 336.4275432
• 单一同位素质量: 336.14201053
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCN(C)C)Nc1cnc(F)cc1
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(nc1)F)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H21FN4OS/c1-12-4-6-14(23-12)11-21(9-8-20(2)3)16(22)19-13-5-7-15(17)18-10-13/h4-7,10H,8-9,11H2,1-3H3,(H,19,22)
• InChIKey: YWHRWDWTCPNDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(6-fluoropyridin-3-yl)-3-[(5-methylthiophen-2-yl)methyl]urea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(6-fluoropyridin-3-yl)-3-[(5-methylthiophen-2-yl)methyl]urea
• 别名: N-[2-(dimethylamino)ethyl]-N'-(6-fluoropyridin-3-yl)-N-[(5-methyl-2-thienyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.214088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0929123
• LogD (pH = 7.4): 1.8485895
• Log P: 2.9455829
• 摩尔折射率: 93.0432 cm^3
• 极化性: 34.043964 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: 2.47
• LOG S: -3.76
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6