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

• ChemBase编号: 751167
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(N(Cc2ncc(cc2)CC)C)nccc1N1CCC(CC1)O
• Canonical SMILES: CCc1ccc(nc1)CN(c1nccc(n1)N1CCC(CC1)O)C
• InChI: InChI=1S/C18H25N5O/c1-3-14-4-5-15(20-12-14)13-22(2)18-19-9-6-17(21-18)23-10-7-16(24)8-11-23/h4-6,9,12,16,24H,3,7-8,10-11,13H2,1-2H3
• InChIKey: QJIMQUQZPYOWAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2105749
• LogD (pH = 7.4): 2.289291
• Log P: 2.403389
• 摩尔折射率: 97.139 cm^3
• 极化性: 35.89337 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.92
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5