(3R,4R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol

• ChemBase编号: 518995
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1c(N2C[C@H]([C@@](CC2)(O)CC)O)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C16H28N6O2/c1-3-16(24)4-5-22(11-12(16)23)14-10-13(18-15(17)19-14)21-8-6-20(2)7-9-21/h10,12,23-24H,3-9,11H2,1-2H3,(H2,17,18,19)/t12-,16-/m1/s1
• InChIKey: SYZBSETZSOXEBH-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383222
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.289942
• LogD (pH = 7.4): 0.22918019
• Log P: 0.5825819
• 摩尔折射率: 96.8866 cm^3
• 极化性: 35.388218 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.49
• LOG S: -1.06
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 3