5-fluoro-N2-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N2,N4,N4-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 524412
• 分子式: C15H26FN5O
• 平均质量: 311.3982432
• 单一同位素质量: 311.2121387
• SMILES: n1c(ncc(c1N(C)C)F)N(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C15H26FN5O/c1-19(2)14-13(16)9-17-15(18-14)20(3)10-12-5-6-21(11-12)7-8-22-4/h9,12H,5-8,10-11H2,1-4H3
• InChIKey: ZRFHZHXSRPFLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N2-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N2,N4,N4-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N2-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N2,N4,N4-trimethylpyrimidine-2,4-diamine
• 别名: 5-fluoro-N~2~-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N~2~,N~4~,N~4~-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5114245
• LogD (pH = 7.4): 0.23504655
• Log P: 1.7191881
• 摩尔折射率: 88.6682 cm^3
• 极化性: 32.25803 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -1.8
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7