6-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 571263
• 分子式: C15H24FN5
• 平均质量: 293.3829632
• 单一同位素质量: 293.20157401
• SMILES: c1(nc(cc(n1)CC)NC[C@H]1NC[C@H](C1)F)N1CCCC1
• Canonical SMILES: CCc1cc(NC[C@H]2NC[C@H](C2)F)nc(n1)N1CCCC1
• InChI: InChI=1S/C15H24FN5/c1-2-12-8-14(18-10-13-7-11(16)9-17-13)20-15(19-12)21-5-3-4-6-21/h8,11,13,17H,2-7,9-10H2,1H3,(H,18,19,20)/t11-,13-/m0/s1
• InChIKey: ZNDGODKBUVAZCZ-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6792233
• LogD (pH = 7.4): 0.16421823
• Log P: 1.9860598
• 摩尔折射率: 83.925 cm^3
• 极化性: 30.76622 Å^3
• 极化表面积: 53.08 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: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -2.93
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5