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

• ChemBase编号: 349094
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C19H21N5O/c1-11-9-21-17(13(3)18(11)25)10-22-19-20-8-7-16(24-19)15-6-5-12(2)23-14(15)4/h5-9H,10H2,1-4H3,(H,21,25)(H,20,22,24)
• InChIKey: UHIFEGKQSOOVDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.79234
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1008344
• LogD (pH = 7.4): 2.57929
• Log P: 2.5909932
• 摩尔折射率: 98.6492 cm^3
• 极化性: 37.934814 Å^3
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.31
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 4