1-(2-{[(2-ethoxypyridin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 483245
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNc1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C17H23N5O2/c1-2-24-16-13(5-3-8-18-16)11-20-17-19-9-7-15(21-17)22-10-4-6-14(23)12-22/h3,5,7-9,14,23H,2,4,6,10-12H2,1H3,(H,19,20,21)
• InChIKey: ABPJIOGVABIOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-ethoxypyridin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[(2-ethoxypyridin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{[(2-ethoxypyridin-3-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.436671
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7591177
• LogD (pH = 7.4): 1.8264295
• Log P: 1.9796585
• 摩尔折射率: 95.0887 cm^3
• 极化性: 34.824375 Å^3
• 极化表面积: 83.4 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: 2
• Log P: 2.45
• LOG S: -3.69
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 6