(4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 526758
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(c(ncnc1C)NCC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CNc1ncnc(c1C)C
• InChI: InChI=1S/C13H21N3O2/c1-10-11(2)15-9-16-12(10)14-7-13(8-17)3-5-18-6-4-13/h9,17H,3-8H2,1-2H3,(H,14,15,16)
• InChIKey: BZNKJHDMLRETIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[(5,6-dimethylpyrimidin-4-yl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.063111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26723313
• LogD (pH = 7.4): 0.26675475
• Log P: 0.2807792
• 摩尔折射率: 72.3286 cm^3
• 极化性: 26.693266 Å^3
• 极化表面积: 67.27 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.6
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4