2-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-3,5-dimethylpyridin-4-ol

• ChemBase编号: 412287
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc(cc(n1)CC)NCc1c(c(c(cn1)C)O)C)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2ncc(c(c2C)O)C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-4-14-9-16(22-18(21-14)23-5-7-25-8-6-23)20-11-15-13(3)17(24)12(2)10-19-15/h9-10H,4-8,11H2,1-3H3,(H,19,24)(H,20,21,22)
• InChIKey: WQTAZACAJWNRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-3,5-dimethylpyridin-4-ol
• 别名: 2-{[(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)amino]methyl}-3,5-dimethylpyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.798211
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1573946
• LogD (pH = 7.4): 2.4795513
• Log P: 2.8287566
• 摩尔折射率: 99.8939 cm^3
• 极化性: 36.431797 Å^3
• 极化表面积: 83.4 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: 5
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.42
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 5