3-[2-(dimethylamino)ethyl]-1-(6-fluoropyridin-3-yl)-3-methylurea

• ChemBase编号: 432966
• 分子式: C11H17FN4O
• 平均质量: 240.2772832
• 单一同位素质量: 240.1386394
• SMILES: C(=O)(Nc1cnc(F)cc1)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)Nc1ccc(nc1)F)C)C
• InChI: InChI=1S/C11H17FN4O/c1-15(2)6-7-16(3)11(17)14-9-4-5-10(12)13-8-9/h4-5,8H,6-7H2,1-3H3,(H,14,17)
• InChIKey: JXKPJODEGJXZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(6-fluoropyridin-3-yl)-3-methylurea
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(6-fluoropyridin-3-yl)-3-methylurea
• 别名: N-[2-(dimethylamino)ethyl]-N'-(6-fluoropyridin-3-yl)-N-methylurea

理论计算性质

JChem

• Log P: 0.66236746
• 摩尔折射率: 66.4844 cm^3
• 极化性: 24.043472 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.259532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1911385
• LogD (pH = 7.4): -0.43561423

Provided by Chembridge

• Log P: 0.38
• LOG S: -1.28
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1