N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methoxypyrimidin-4-amine

• ChemBase编号: 462648
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1ncnc(c1)OC)F
• Canonical SMILES: COc1ncnc(c1)NCc1cc(F)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C16H17FN4O/c1-9-10(2)21-16-11(4-12(17)5-13(9)16)7-18-14-6-15(22-3)20-8-19-14/h4-6,8,21H,7H2,1-3H3,(H,18,19,20)
• InChIKey: VFMXCIKQKURTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methoxypyrimidin-4-amine
• 别名: N-[(5-fluoro-2,3-dimethyl-1H-indol-7-yl)methyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.224874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1457968
• LogD (pH = 7.4): 3.231465
• Log P: 3.2326772
• 摩尔折射率: 86.1127 cm^3
• 极化性: 32.004986 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.68
• LOG S: -4.53
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4