6-{[6-(dimethylamino)pyrimidin-4-yl]amino}-2-methylheptan-2-ol

• ChemBase编号: 792527
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(cc(ncn1)NC(CCCC(O)(C)C)C)N(C)C
• Canonical SMILES: CC(Nc1ncnc(c1)N(C)C)CCCC(O)(C)C
• InChI: InChI=1S/C14H26N4O/c1-11(7-6-8-14(2,3)19)17-12-9-13(18(4)5)16-10-15-12/h9-11,19H,6-8H2,1-5H3,(H,15,16,17)
• InChIKey: ZNXLDVUNPHHJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[6-(dimethylamino)pyrimidin-4-yl]amino}-2-methylheptan-2-ol
• IUPAC传统名: 6-{[6-(dimethylamino)pyrimidin-4-yl]amino}-2-methylheptan-2-ol
• 别名: 6-{[6-(dimethylamino)pyrimidin-4-yl]amino}-2-methylheptan-2-ol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8062218
• LogD (pH = 7.4): 2.09156
• Log P: 2.2649882
• 摩尔折射率: 81.8508 cm^3
• 极化性: 29.843082 Å^3
• 极化表面积: 61.28 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: 2.55
• LOG S: -3.32
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7