4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

• ChemBase编号: 4308
• 分子式: C22H20F2N4O2
• 平均质量: 410.4166064
• 单一同位素质量: 410.15543234
• SMILES: c1(cc(C(=O)NCc2ccc(c(C)c2)F)ncn1)C(=O)NCc1cc(C)c(cc1)F
• Canonical SMILES: O=C(c1ncnc(c1)C(=O)NCc1ccc(c(c1)C)F)NCc1ccc(c(c1)C)F
• InChI: InChI=1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: PYFRREJCFXFNRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• IUPAC传统名: 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• 别名: PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(4-FLUORO-3-METHYL-BENZYLAMIDE)

登记号

• PubChem SID: 160967740; 46504472
• PubChem CID: 5289110

理论计算性质

JChem

• Acid pKa: 13.099003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7312617
• LogD (pH = 7.4): 3.731261
• Log P: 3.7312617
• 摩尔折射率: 109.6689 cm^3
• 极化性: 40.01946 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.67
• LOG S: -5.13
• 溶解度: 3.01e-03 g/l

详细说明

DrugBank - DB04760

Drug information: experimental