3-{methyl[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}propane-1,2-diol

• ChemBase编号: 744665
• 分子式: C12H21N3O2
• 平均质量: 239.31404
• 单一同位素质量: 239.16337693
• SMILES: c1(nc(nc(c1)C(C)C)C)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1cc(nc(n1)C)C(C)C)C)O
• InChI: InChI=1S/C12H21N3O2/c1-8(2)11-5-12(14-9(3)13-11)15(4)6-10(17)7-16/h5,8,10,16-17H,6-7H2,1-4H3
• InChIKey: CKSXQTGYIOROND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}propane-1,2-diol
• IUPAC传统名: 3-[(6-isopropyl-2-methylpyrimidin-4-yl)(methyl)amino]propane-1,2-diol
• 别名: 3-[(6-isopropyl-2-methylpyrimidin-4-yl)(methyl)amino]propane-1,2-diol

理论计算性质

Provided by Chembridge

• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.23

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.984911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25879693
• LogD (pH = 7.4): 1.3708135
• Log P: 1.4466817
• 摩尔折射率: 68.1365 cm^3
• 极化性: 25.50508 Å^3
• 极化表面积: 69.48 Å^2