2-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-6-methylpyridin-3-ol

• ChemBase编号: 776504
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(cn(nc1)C)CN(Cc1nc(ccc1O)C)CCOC
• Canonical SMILES: COCCN(Cc1nc(C)ccc1O)Cc1cnn(c1)C
• InChI: InChI=1S/C15H22N4O2/c1-12-4-5-15(20)14(17-12)11-19(6-7-21-3)10-13-8-16-18(2)9-13/h4-5,8-9,20H,6-7,10-11H2,1-3H3
• InChIKey: JXGOIULYMHCHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 2-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}-6-methylpyridin-3-ol
• 别名: 2-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.352318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5535273
• LogD (pH = 7.4): 0.5816026
• Log P: 0.5317712
• 摩尔折射率: 93.0535 cm^3
• 极化性: 31.387568 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.29
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7