3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)(methyl)amino]propane-1,2-diol

• ChemBase编号: 547819
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1nc(C)cc(n1)C1CCC1)C)O
• InChI: InChI=1S/C13H21N3O2/c1-9-6-12(10-4-3-5-10)15-13(14-9)16(2)7-11(18)8-17/h6,10-11,17-18H,3-5,7-8H2,1-2H3
• InChIKey: LBDNVSWOHYWAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9433296
• LogD (pH = 7.4): 1.0024242
• Log P: 1.0032336
• 摩尔折射率: 70.5349 cm^3
• 极化性: 26.623262 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 1.67
• LOG S: -2.46
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5