2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-(pyridin-3-yl)ethan-1-ol

• ChemBase编号: 395797
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(c(cnc1NCC(c1cnccc1)O)C)N(C)C
• Canonical SMILES: OC(c1cccnc1)CNc1ncc(c(n1)N(C)C)C
• InChI: InChI=1S/C14H19N5O/c1-10-7-16-14(18-13(10)19(2)3)17-9-12(20)11-5-4-6-15-8-11/h4-8,12,20H,9H2,1-3H3,(H,16,17,18)
• InChIKey: IKBYSTNQZJUISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-(pyridin-3-yl)ethan-1-ol
• IUPAC传统名: 2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-(pyridin-3-yl)ethanol
• 别名: 2-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}-1-pyridin-3-ylethanol

理论计算性质

JChem

• Acid pKa: 13.83246
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0725483
• LogD (pH = 7.4): 1.1716814
• Log P: 1.2936882
• 摩尔折射率: 81.0636 cm^3
• 极化性: 29.258959 Å^3
• 极化表面积: 74.17 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -0.93
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 5