5-fluoro-N4,N4-dimethyl-N2-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 606127
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: n1c(c(cnc1NCCc1c([nH]c2c1cccc2)C)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2c(C)[nH]c3c2cccc3)ncc1F)C
• InChI: InChI=1S/C17H20FN5/c1-11-12(13-6-4-5-7-15(13)21-11)8-9-19-17-20-10-14(18)16(22-17)23(2)3/h4-7,10,21H,8-9H2,1-3H3,(H,19,20,22)
• InChIKey: DJIWZOPTIFGTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.171598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1637602
• LogD (pH = 7.4): 3.3548281
• Log P: 3.3579605
• 摩尔折射率: 93.4244 cm^3
• 极化性: 34.30965 Å^3
• 极化表面积: 56.84 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: 2
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.57
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5