(4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 485398
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C1([C@](CCN(C1)Cc1cnc(nc1)NCc1ccccc1)(O)C)(C)C
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-19(2)15-24(10-9-20(19,3)25)14-17-12-22-18(23-13-17)21-11-16-7-5-4-6-8-16/h4-8,12-13,25H,9-11,14-15H2,1-3H3,(H,21,22,23)/t20-/m0/s1
• InChIKey: QNGZIVNWYPXCPA-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.259958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07274353
• LogD (pH = 7.4): 1.8217927
• Log P: 2.437481
• 摩尔折射率: 103.1392 cm^3
• 极化性: 39.10594 Å^3
• 极化表面积: 61.28 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.6
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5