N2-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 599636
• 分子式: C17H22FN5
• 平均质量: 315.3884832
• 单一同位素质量: 315.18592395
• SMILES: n1c(c(cnc1NCCCN1c2c(CC1)cccc2)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCCN2CCc3c2cccc3)ncc1F)C
• InChI: InChI=1S/C17H22FN5/c1-22(2)16-14(18)12-20-17(21-16)19-9-5-10-23-11-8-13-6-3-4-7-15(13)23/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,20,21)
• InChIKey: VUVDNKMOYSIROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[3-(2,3-dihydroindol-1-yl)propyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.365036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8033538
• LogD (pH = 7.4): 3.0521877
• Log P: 3.0561159
• 摩尔折射率: 94.5132 cm^3
• 极化性: 33.298927 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.54
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6