2-(1-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)phenol

• ChemBase编号: 326185
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC(c1c(O)cccc1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1ccccc1O)C
• InChI: InChI=1S/C19H20N4O/c1-12-8-9-15(13(2)21-12)17-10-11-20-19(23-17)22-14(3)16-6-4-5-7-18(16)24/h4-11,14,24H,1-3H3,(H,20,22,23)
• InChIKey: MTOHJLFTVSMDGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)phenol
• IUPAC传统名: 2-(1-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)phenol
• 别名: 2-(1-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.201969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6271152
• LogD (pH = 7.4): 3.098753
• Log P: 3.116926
• 摩尔折射率: 95.6647 cm^3
• 极化性: 37.164 Å^3
• 极化表面积: 70.93 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.51
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4