(3R,4R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 498763
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: n1c(N2C[C@H]([C@H](N3CCN(CC3)CCc3ccccc3)CC2)O)ncc(c1N)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C22H32N6O/c1-17-15-24-22(25-21(17)23)28-10-8-19(20(29)16-28)27-13-11-26(12-14-27)9-7-18-5-3-2-4-6-18/h2-6,15,19-20,29H,7-14,16H2,1H3,(H2,23,24,25)/t19-,20-/m1/s1
• InChIKey: DUSADYICULFYAN-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-amino-5-methyl-2-pyrimidinyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204446
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6110766
• LogD (pH = 7.4): 1.1478277
• Log P: 2.3122838
• 摩尔折射率: 119.1179 cm^3
• 极化性: 44.56902 Å^3
• 极化表面积: 81.75 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: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.0
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5