4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 739661
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: C(=O)(c1c(nc(nc1)C)O)N(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(C(=O)c1cnc(nc1O)C)C)c1ccccn1
• InChI: InChI=1S/C15H18N4O3/c1-10-17-8-11(14(20)18-10)15(21)19(2)13(9-22-3)12-6-4-5-7-16-12/h4-8,13H,9H2,1-3H3,(H,17,18,20)
• InChIKey: ISEHLPVEYXMAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N,2-dimethylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxy-1-pyridin-2-ylethyl)-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.93331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4948999
• LogD (pH = 7.4): 1.5070403
• Log P: 1.5073239
• 摩尔折射率: 81.2352 cm^3
• 极化性: 30.547321 Å^3
• 极化表面积: 88.44 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: 1
• Log P: -0.93
• LOG S: -0.62
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5