4-hydroxy-N-(2-methoxyethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 690861
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(C(=O)N(Cc2cnccc2)CCOC)c(nc(nc1)C)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)C)Cc1cccnc1
• InChI: InChI=1S/C15H18N4O3/c1-11-17-9-13(14(20)18-11)15(21)19(6-7-22-2)10-12-4-3-5-16-8-12/h3-5,8-9H,6-7,10H2,1-2H3,(H,17,18,20)
• InChIKey: ZGAGXEYVRKYXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.934603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1006634
• LogD (pH = 7.4): 1.1723536
• Log P: 1.1735016
• 摩尔折射率: 82.0121 cm^3
• 极化性: 30.547104 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.04
• LOG S: -0.53
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6