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

• ChemBase编号: 364352
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(c(ncc1CO)C)O)CNc1nc(c2c(nc(cc2)C)C)ccn1
• Canonical SMILES: OCc1cnc(c(c1CNc1nccc(n1)c1ccc(nc1C)C)O)C
• InChI: InChI=1S/C19H21N5O2/c1-11-4-5-15(12(2)23-11)17-6-7-20-19(24-17)22-9-16-14(10-25)8-21-13(3)18(16)26/h4-8,25-26H,9-10H2,1-3H3,(H,20,22,24)
• InChIKey: FSIPYDHBYXXZIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.704852
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.015658475
• LogD (pH = 7.4): 0.8065146
• Log P: 0.846699
• 摩尔折射率: 100.4964 cm^3
• 极化性: 38.617874 Å^3
• 极化表面积: 104.05 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: 6
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.83
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 5