N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 616210
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(c(cn1)F)N1CCOCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ncc(c(n1)N1CCOCC1)F)C
• InChI: InChI=1S/C21H26FN5O/c1-4-18-14(3)16-10-13(2)9-15(19(16)25-18)11-23-21-24-12-17(22)20(26-21)27-5-7-28-8-6-27/h9-10,12,25H,4-8,11H2,1-3H3,(H,23,24,26)
• InChIKey: DUXGNJZYTLBPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.99708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2493773
• LogD (pH = 7.4): 4.3978677
• Log P: 4.400164
• 摩尔折射率: 112.3503 cm^3
• 极化性: 41.56062 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.84
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5