2-(4-methyl-6-{4-[(oxan-4-yl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol

• ChemBase编号: 641674
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(N2CCC(NC3CCOCC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-15-14-20(24-21(22-15)18-4-2-3-5-19(18)26)25-10-6-16(7-11-25)23-17-8-12-27-13-9-17/h2-5,14,16-17,23,26H,6-13H2,1H3
• InChIKey: PETLQSVDQPSQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{4-[(oxan-4-yl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-{4-methyl-6-[4-(oxan-4-ylamino)piperidin-1-yl]pyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[4-(tetrahydro-2H-pyran-4-ylamino)piperidin-1-yl]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.3473287
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.59815013
• LogD (pH = 7.4): 1.0025064
• Log P: 1.2537793
• 摩尔折射率: 118.0798 cm^3
• 极化性: 41.49762 Å^3
• 极化表面积: 70.51 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -2.51
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4