5-fluoro-N4-methyl-N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine

• ChemBase编号: 572276
• 分子式: C21H30FN5
• 平均质量: 371.4948032
• 单一同位素质量: 371.24852421
• SMILES: n1c(ncc(c1NC)F)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CNc1nc(ncc1F)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C21H30FN5/c1-15(2)11-16-6-8-17(9-7-16)13-27-10-4-5-18(14-27)25-21-24-12-19(22)20(23-3)26-21/h6-9,12,15,18H,4-5,10-11,13-14H2,1-3H3,(H2,23,24,25,26)
• InChIKey: XAFBDKNLHIVGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4-methyl-N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4-methyl-N2-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~2~-[1-(4-isobutylbenzyl)-3-piperidinyl]-N~4~-methyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 15.147312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.543585
• LogD (pH = 7.4): 3.3320796
• Log P: 4.3094974
• 摩尔折射率: 112.2205 cm^3
• 极化性: 41.03561 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -3.94
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 7