2-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol

• ChemBase编号: 585190
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: c1(c(c(ncn1)C)C)N(CC(CO)(CC)CC)C
• Canonical SMILES: CCC(CN(c1ncnc(c1C)C)C)(CO)CC
• InChI: InChI=1S/C14H25N3O/c1-6-14(7-2,9-18)8-17(5)13-11(3)12(4)15-10-16-13/h10,18H,6-9H2,1-5H3
• InChIKey: QQRDPEMJSNAVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol
• IUPAC传统名: 2-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol
• 别名: 2-{[(5,6-dimethylpyrimidin-4-yl)(methyl)amino]methyl}-2-ethylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 15.0715475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1381886
• LogD (pH = 7.4): 2.6161664
• Log P: 2.6276987
• 摩尔折射率: 76.2161 cm^3
• 极化性: 28.552507 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 2.66
• LOG S: -3.24
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6