3-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(3-fluorophenyl)urea

• ChemBase编号: 777237
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(c(CNC(=O)Nc2cc(F)ccc2)cccn1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)F)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H17FN4O/c1-20(2)14-11(5-4-8-17-14)10-18-15(21)19-13-7-3-6-12(16)9-13/h3-9H,10H2,1-2H3,(H2,18,19,21)
• InChIKey: QHTFCRCDBVHOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(3-fluorophenyl)urea
• 别名: N-{[2-(dimethylamino)-3-pyridinyl]methyl}-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 12.996499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7073421
• LogD (pH = 7.4): 2.424632
• Log P: 2.4530907
• 摩尔折射率: 81.9086 cm^3
• 极化性: 29.534512 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 3