2-[4-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 374813
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(nc(cc(n1)C)NC[C@H]1NC[C@H](C1)F)c1c(O)cccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H19FN4O/c1-10-6-15(19-9-12-7-11(17)8-18-12)21-16(20-10)13-4-2-3-5-14(13)22/h2-6,11-12,18,22H,7-9H2,1H3,(H,19,20,21)/t11-,12-/m0/s1
• InChIKey: ITAQZOADNZQXCH-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-[4-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.3396683
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.86282325
• LogD (pH = 7.4): 0.83816135
• Log P: 0.98843104
• 摩尔折射率: 94.7745 cm^3
• 极化性: 32.010998 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 2.09
• LOG S: -0.37
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 4