1-(6-fluoropyridin-3-yl)-3-methyl-3-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea

• ChemBase编号: 598384
• 分子式: C13H16FN5O
• 平均质量: 277.2974432
• 单一同位素质量: 277.13388838
• SMILES: C(=O)(Nc1cnc(F)cc1)N(CCn1c(ncc1)C)C
• Canonical SMILES: O=C(N(CCn1ccnc1C)C)Nc1ccc(nc1)F
• InChI: InChI=1S/C13H16FN5O/c1-10-15-5-6-19(10)8-7-18(2)13(20)17-11-3-4-12(14)16-9-11/h3-6,9H,7-8H2,1-2H3,(H,17,20)
• InChIKey: HHGIATIAHRIJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoropyridin-3-yl)-3-methyl-3-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea
• IUPAC传统名: 1-(6-fluoropyridin-3-yl)-3-methyl-3-[2-(2-methylimidazol-1-yl)ethyl]urea
• 别名: N'-(6-fluoropyridin-3-yl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.258087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33797455
• LogD (pH = 7.4): 0.43236372
• Log P: 0.6737146
• 摩尔折射率: 74.8465 cm^3
• 极化性: 27.034819 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.69
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4