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

• ChemBase编号: 498980
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nc(N2CCC(N(Cc3nocc3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)N(Cc1ccon1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-13-20(23-21(22-15)18-5-3-4-6-19(18)27)26-10-7-17(8-11-26)25(2)14-16-9-12-28-24-16/h3-6,9,12-13,17,27H,7-8,10-11,14H2,1-2H3
• InChIKey: INDSOXDQHHJDQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1628113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1320331
• LogD (pH = 7.4): 2.7603784
• Log P: 2.6326728
• 摩尔折射率: 120.4314 cm^3
• 极化性: 41.581287 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.68
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5