(4-{[(5-ethyl-2-methylpyrimidin-4-yl)(methyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 749381
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(nc(ncc1CC)C)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1nc(C)ncc1CC)C
• InChI: InChI=1S/C15H25N3O2/c1-4-13-9-16-12(2)17-14(13)18(3)10-15(11-19)5-7-20-8-6-15/h9,19H,4-8,10-11H2,1-3H3
• InChIKey: FQTVKBQYUGJAHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1411864
• LogD (pH = 7.4): 1.7985711
• Log P: 1.8195772
• 摩尔折射率: 81.1973 cm^3
• 极化性: 30.36731 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 1.46
• LOG S: -2.48
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5