2-(4-methyl-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidin-2-yl)phenol

• ChemBase编号: 704814
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc(N2CC3N(CC2)CCC3)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H22N4O/c1-13-11-17(22-10-9-21-8-4-5-14(21)12-22)20-18(19-13)15-6-2-3-7-16(15)23/h2-3,6-7,11,14,23H,4-5,8-10,12H2,1H3
• InChIKey: ZLKSIDKBEGNDKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-[4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-6-methylpyrimidin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 7.312135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11573705
• LogD (pH = 7.4): 1.6791853
• Log P: 1.8398744
• 摩尔折射率: 102.7092 cm^3
• 极化性: 35.28495 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -1.09
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2