3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl](methyl)amino}propane-1,2-diol

• ChemBase编号: 422210
• 分子式: C11H20N4O2
• 平均质量: 240.3021
• 单一同位素质量: 240.1586259
• SMILES: n1c(ncc(c1N(C)C)C)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ncc(c(n1)N(C)C)C)C)O
• InChI: InChI=1S/C11H20N4O2/c1-8-5-12-11(13-10(8)14(2)3)15(4)6-9(17)7-16/h5,9,16-17H,6-7H2,1-4H3
• InChIKey: KTKVPNKOPXHCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl](methyl)amino}propane-1,2-diol
• IUPAC传统名: 3-{[4-(dimethylamino)-5-methylpyrimidin-2-yl](methyl)amino}propane-1,2-diol
• 别名: 3-[[4-(dimethylamino)-5-methylpyrimidin-2-yl](methyl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.982739
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35005078
• LogD (pH = 7.4): 0.643809
• Log P: 0.73205113
• 摩尔折射率: 69.135 cm^3
• 极化性: 24.901085 Å^3
• 极化表面积: 72.72 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: 0.99
• LOG S: -1.79
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5