6-({[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-2-methylpyrimidin-4-ol

• ChemBase编号: 421785
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(NCc2nc(nc(c2)O)C)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H26N6O/c1-4-14-9-17(22-12(2)20-14)24-7-5-15(6-8-24)19-11-16-10-18(25)23-13(3)21-16/h9-10,15,19H,4-8,11H2,1-3H3,(H,21,23,25)
• InChIKey: CUHWUTOZXDZONR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-({[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-2-methylpyrimidin-4-ol
• 别名: 6-({[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}methyl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.961631
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.97256297
• LogD (pH = 7.4): 1.9767255
• Log P: 2.6777527
• 摩尔折射率: 99.1371 cm^3
• 极化性: 37.069435 Å^3
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.02
• 极化表面积: 87.06 Å^2
• 可自由旋转的化学键: 5