3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-(4-cyano-2-fluorophenyl)urea

• ChemBase编号: 772610
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: n1c(cc(nc1CCCC)C)NCCNC(=O)Nc1c(cc(C#N)cc1)F
• Canonical SMILES: CCCCc1nc(NCCNC(=O)Nc2ccc(cc2F)C#N)cc(n1)C
• InChI: InChI=1S/C19H23FN6O/c1-3-4-5-17-24-13(2)10-18(26-17)22-8-9-23-19(27)25-16-7-6-14(12-21)11-15(16)20/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,22,24,26)(H2,23,25,27)
• InChIKey: GAQPGXQFHURRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-(4-cyano-2-fluorophenyl)urea
• IUPAC传统名: 3-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-(4-cyano-2-fluorophenyl)urea
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-N'-(4-cyano-2-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.425468
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.123595
• LogD (pH = 7.4): 3.3977711
• Log P: 3.5184057
• 摩尔折射率: 104.7378 cm^3
• 极化性: 37.70693 Å^3
• 极化表面积: 102.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.43
• LOG S: -5.09
• 极化表面积: 102.73 Å^2
• 可自由旋转的化学键: 8