4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-2-methoxyphenol

• ChemBase编号: 479364
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(CNc2nc(C)cc(n2)C2CCC2)ccc1O
• InChI: InChI=1S/C17H21N3O2/c1-11-8-14(13-4-3-5-13)20-17(19-11)18-10-12-6-7-15(21)16(9-12)22-2/h6-9,13,21H,3-5,10H2,1-2H3,(H,18,19,20)
• InChIKey: ZZIKEPDSZAQMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-2-methoxyphenol
• IUPAC传统名: 4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-2-methoxyphenol
• 别名: 4-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.928684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8711045
• LogD (pH = 7.4): 2.9492512
• Log P: 2.9516413
• 摩尔折射率: 87.102 cm^3
• 极化性: 32.556145 Å^3
• 极化表面积: 67.27 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.78
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5