6-[(5-ethylpyrimidin-2-yl)amino]-2-methylheptan-2-ol

• ChemBase编号: 492016
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: c1(ncc(cn1)CC)NC(CCCC(O)(C)C)C
• Canonical SMILES: CCc1cnc(nc1)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C14H25N3O/c1-5-12-9-15-13(16-10-12)17-11(2)7-6-8-14(3,4)18/h9-11,18H,5-8H2,1-4H3,(H,15,16,17)
• InChIKey: KZTVTOVUVPWYHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.03384
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6028674
• LogD (pH = 7.4): 2.604781
• Log P: 2.6048055
• 摩尔折射率: 76.3834 cm^3
• 极化性: 28.633785 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.06
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7