2-(4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 606749
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(cc(n1)C)N[C@@H]1C[C@H](N(C1)C)CO)c1c(O)cccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H22N4O2/c1-11-7-16(19-12-8-13(10-22)21(2)9-12)20-17(18-11)14-5-3-4-6-15(14)23/h3-7,12-13,22-23H,8-10H2,1-2H3,(H,18,19,20)/t12-,13+/m1/s1
• InChIKey: WSHDMHOQMNPOLO-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.2995205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1474302
• LogD (pH = 7.4): 0.5200857
• Log P: 0.6091331
• 摩尔折射率: 101.7613 cm^3
• 极化性: 34.78519 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 3
• Log P: 2.14
• LOG S: 0.5
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4