2-{[(2-amino-5-methylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol

• ChemBase编号: 761530
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: n1c(N(CC(CO)(CC)CC)C)c(cnc1N)C
• Canonical SMILES: CCC(CN(c1nc(N)ncc1C)C)(CO)CC
• InChI: InChI=1S/C13H24N4O/c1-5-13(6-2,9-18)8-17(4)11-10(3)7-15-12(14)16-11/h7,18H,5-6,8-9H2,1-4H3,(H2,14,15,16)
• InChIKey: ASEHTGDDVPIVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-amino-5-methylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol
• IUPAC传统名: 2-{[(2-amino-5-methylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol
• 别名: 2-{[(2-amino-5-methylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 15.070344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0973474
• LogD (pH = 7.4): 2.1712847
• Log P: 2.3461885
• 摩尔折射率: 76.271 cm^3
• 极化性: 27.93122 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.73
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6