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

• ChemBase编号: 559618
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1c(c(cnc1NCc1cc2c(c([nH]c2cc1)CC)C)F)N1CCOCC1
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C20H24FN5O/c1-3-17-13(2)15-10-14(4-5-18(15)24-17)11-22-20-23-12-16(21)19(25-20)26-6-8-27-9-7-26/h4-5,10,12,24H,3,6-9,11H2,1-2H3,(H,22,23,25)
• InChIKey: UHBZAPXKLFWYIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.077446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.735766
• LogD (pH = 7.4): 3.8844428
• Log P: 3.8867426
• 摩尔折射率: 107.3091 cm^3
• 极化性: 39.797417 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: 2.87
• LOG S: -4.34
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5