(3S,4R)-3-ethyl-4-methyl-1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 838244
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(c2cc(ncn2)NC(C)C)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C15H26N4O/c1-5-12-9-19(7-6-15(12,4)20)14-8-13(16-10-17-14)18-11(2)3/h8,10-12,20H,5-7,9H2,1-4H3,(H,16,17,18)/t12-,15+/m0/s1
• InChIKey: MXMQKBDXVZTFRW-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[6-(isopropylamino)pyrimidin-4-yl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[6-(isopropylamino)pyrimidin-4-yl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7001919
• LogD (pH = 7.4): 1.9614866
• Log P: 2.1153839
• 摩尔折射率: 84.519 cm^3
• 极化性: 30.956713 Å^3
• 极化表面积: 61.28 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: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.33
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4