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

• ChemBase编号: 819967
• 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)NCC1OCCCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCC2CCCCO2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H21N3O2/c1-12-10-16(18-11-13-6-4-5-9-22-13)20-17(19-12)14-7-2-3-8-15(14)21/h2-3,7-8,10,13,21H,4-6,9,11H2,1H3,(H,18,19,20)
• InChIKey: FETXQMDOUWORMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[(oxan-2-ylmethyl)amino]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-methyl-6-[(oxan-2-ylmethyl)amino]pyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[(tetrahydro-2H-pyran-2-ylmethyl)amino]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.35677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8814926
• LogD (pH = 7.4): 2.8691034
• Log P: 3.055395
• 摩尔折射率: 98.0688 cm^3
• 极化性: 33.331387 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: 2.82
• LOG S: -2.09
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 4