2-methoxy-5-({methyl[6-(propan-2-yl)pyrimidin-4-yl]amino}methyl)phenol

• ChemBase编号: 578405
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(cc(ncn1)C(C)C)N(Cc1cc(c(cc1)OC)O)C
• Canonical SMILES: COc1ccc(cc1O)CN(c1ncnc(c1)C(C)C)C
• InChI: InChI=1S/C16H21N3O2/c1-11(2)13-8-16(18-10-17-13)19(3)9-12-5-6-15(21-4)14(20)7-12/h5-8,10-11,20H,9H2,1-4H3
• InChIKey: OGGCUQQGAMCIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({methyl[6-(propan-2-yl)pyrimidin-4-yl]amino}methyl)phenol
• IUPAC传统名: 5-{[(6-isopropylpyrimidin-4-yl)(methyl)amino]methyl}-2-methoxyphenol
• 别名: 5-{[(6-isopropylpyrimidin-4-yl)(methyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.850411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0336294
• LogD (pH = 7.4): 3.3818302
• Log P: 3.3903656
• 摩尔折射率: 84.314 cm^3
• 极化性: 31.515388 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: 2.78
• LOG S: -3.67
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5