6-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 785844
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C(CC(CC1(C)C)Nc1ncnc(c1)OC)(C)C)C
• Canonical SMILES: COc1ncnc(c1)NC1CC(C)(C)N(C(C1)(C)C)C
• InChI: InChI=1S/C15H26N4O/c1-14(2)8-11(9-15(3,4)19(14)5)18-12-7-13(20-6)17-10-16-12/h7,10-11H,8-9H2,1-6H3,(H,16,17,18)
• InChIKey: PHNCYWFJYDSTTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-4-amine
• 别名: 6-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.795843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5064654
• LogD (pH = 7.4): -0.2829081
• Log P: 1.9748669
• 摩尔折射率: 83.5714 cm^3
• 极化性: 31.40632 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -3.14
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3