6-(4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}piperidin-1-yl)-2-(propan-2-yl)pyrimidin-4-ol

• ChemBase编号: 505837
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c(N2CCC(N(Cc3ncc(cc3)CC)C)CC2)cc(nc1C(C)C)O
• Canonical SMILES: CCc1ccc(nc1)CN(C1CCN(CC1)c1cc(O)nc(n1)C(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-5-16-6-7-17(22-13-16)14-25(4)18-8-10-26(11-9-18)19-12-20(27)24-21(23-19)15(2)3/h6-7,12-13,15,18H,5,8-11,14H2,1-4H3,(H,23,24,27)
• InChIKey: JZPKXHUOMMPNFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}piperidin-1-yl)-2-(propan-2-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}piperidin-1-yl)-2-isopropylpyrimidin-4-ol
• 别名: 6-{4-[[(5-ethylpyridin-2-yl)methyl](methyl)amino]piperidin-1-yl}-2-isopropylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.318526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9121369
• LogD (pH = 7.4): 3.6993647
• Log P: 4.5214515
• 摩尔折射率: 110.6114 cm^3
• 极化性: 41.71523 Å^3
• 极化表面积: 65.38 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -1.38
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6