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

• ChemBase编号: 680243
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(N2CCC(NCC3OCCC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCC1CCCO1
• InChI: InChI=1S/C21H28N4O2/c1-15-13-20(24-21(23-15)18-6-2-3-7-19(18)26)25-10-8-16(9-11-25)22-14-17-5-4-12-27-17/h2-3,6-7,13,16-17,22,26H,4-5,8-12,14H2,1H3
• InChIKey: GMLKJFCUBCWOGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.346513
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18303762
• LogD (pH = 7.4): 1.423148
• Log P: 1.644902
• 摩尔折射率: 117.859 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: 2.44
• LOG S: -2.38
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5