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

• ChemBase编号: 602808
• 分子式: C20H23F2N5O
• 平均质量: 387.4263264
• 单一同位素质量: 387.18706682
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(c(cn1)F)N1CCOCC1)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ncc(c(n1)N1CCOCC1)F)F
• InChI: InChI=1S/C20H23F2N5O/c1-3-17-12(2)15-9-14(21)8-13(18(15)25-17)10-23-20-24-11-16(22)19(26-20)27-4-6-28-7-5-27/h8-9,11,25H,3-7,10H2,1-2H3,(H,23,24,26)
• InChIKey: XQYHEOXFJYQJMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.99214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.878662
• LogD (pH = 7.4): 4.0271482
• Log P: 4.0294447
• 摩尔折射率: 107.5255 cm^3
• 极化性: 39.489487 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: 3.01
• LOG S: -4.59
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5