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

• ChemBase编号: 508492
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: [C@]1([C@@H](CN(Cc2cnc(nc2)NCc2ccccc2)CC1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-17-15-26(11-10-22(17,27)20-8-5-9-20)16-19-13-24-21(25-14-19)23-12-18-6-3-2-4-7-18/h2-4,6-7,13-14,17,20,27H,5,8-12,15-16H2,1H3,(H,23,24,25)/t17-,22+/m1/s1
• InChIKey: FZYKTNZJCHBXDR-VGSWGCGISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.118716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32578313
• LogD (pH = 7.4): 2.092174
• Log P: 2.8134673
• 摩尔折射率: 110.5907 cm^3
• 极化性: 42.060955 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: 2.65
• LOG S: -3.13
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6