2-(4-methyl-6-{4-[(oxolan-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol

• ChemBase编号: 442147
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(N2CCC(NCC3COCC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCC1COCC1
• InChI: InChI=1S/C21H28N4O2/c1-15-12-20(24-21(23-15)18-4-2-3-5-19(18)26)25-9-6-17(7-10-25)22-13-16-8-11-27-14-16/h2-5,12,16-17,22,26H,6-11,13-14H2,1H3
• InChIKey: RUVYJTJSEWPCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{4-[(oxolan-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{4-[(oxolan-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{4-[(tetrahydrofuran-3-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.34739
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.54550654
• LogD (pH = 7.4): 1.0544684
• Log P: 1.3080645
• 摩尔折射率: 118.198 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.43
• LOG S: -2.37
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5