(3R,4R)-1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-cyclopropyl-3-methylpiperidin-4-ol

• ChemBase编号: 315047
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2cnc(nc2)NCc2ccccc2)CC1)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-16-14-25(10-9-21(16,26)19-7-8-19)15-18-12-23-20(24-13-18)22-11-17-5-3-2-4-6-17/h2-6,12-13,16,19,26H,7-11,14-15H2,1H3,(H,22,23,24)/t16-,21+/m1/s1
• InChIKey: KOEREXDISXLRTI-IERDGZPVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16105287
• LogD (pH = 7.4): 1.6090513
• Log P: 2.3688986
• 摩尔折射率: 105.9897 cm^3
• 极化性: 40.217117 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.55
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6