2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 521486
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC(c1cnccc1)CO
• Canonical SMILES: OCC(c1cccnc1)Nc1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H19N5O/c1-12-5-6-15(13(2)21-12)16-7-9-20-18(22-16)23-17(11-24)14-4-3-8-19-10-14/h3-10,17,24H,11H2,1-2H3,(H,20,22,23)
• InChIKey: DZUQPDXJRCMTQB-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}-2-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2-(pyridin-3-yl)ethanol
• 别名: 2-{[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]amino}-2-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.250093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.59981567
• LogD (pH = 7.4): 1.1435754
• Log P: 1.155909
• 摩尔折射率: 93.0706 cm^3
• 极化性: 36.26043 Å^3
• 极化表面积: 83.82 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: 1.23
• LOG S: -1.29
• 极化表面积: 83.82 Å^2
• 可自由旋转的化学键: 5