N2-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 601868
• 分子式: C16H18FN5
• 平均质量: 299.3460232
• 单一同位素质量: 299.15462382
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(ccn1)N)F
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(n1)N)F
• InChI: InChI=1S/C16H18FN5/c1-3-13-9(2)12-7-11(17)6-10(15(12)21-13)8-20-16-19-5-4-14(18)22-16/h4-7,21H,3,8H2,1-2H3,(H3,18,19,20,22)
• InChIKey: FTUGDXNZORMDBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~-[(2-ethyl-5-fluoro-3-methyl-1H-indol-7-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.7656355
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8542608
• LogD (pH = 7.4): 2.9238095
• Log P: 3.1682734
• 摩尔折射率: 88.5064 cm^3
• 极化性: 32.462906 Å^3
• 极化表面积: 79.62 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: 2
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.29
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4