6-[(5,6-dimethylpyrimidin-4-yl)amino]-2-methylheptan-2-ol

• ChemBase编号: 640829
• 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)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Nc1ncnc(c1C)C)CCCC(O)(C)C
• InChI: InChI=1S/C14H25N3O/c1-10(7-6-8-14(4,5)18)17-13-11(2)12(3)15-9-16-13/h9-10,18H,6-8H2,1-5H3,(H,15,16,17)
• InChIKey: FUQLUFHRYLFNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5,6-dimethylpyrimidin-4-yl)amino]-2-methylheptan-2-ol
• IUPAC传统名: 6-[(5,6-dimethylpyrimidin-4-yl)amino]-2-methylheptan-2-ol
• 别名: 6-[(5,6-dimethylpyrimidin-4-yl)amino]-2-methylheptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6719923
• LogD (pH = 7.4): 2.1938262
• Log P: 2.2072785
• 摩尔折射率: 76.7414 cm^3
• 极化性: 28.552866 Å^3
• 极化表面积: 58.04 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: 2.63
• LOG S: -3.13
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6