4-hydroxy-N-(2-methoxyethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 469708
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(C(=O)N(Cc2nccs2)CCOC)c(nc(nc1)C)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)C)Cc1nccs1
• InChI: InChI=1S/C13H16N4O3S/c1-9-15-7-10(12(18)16-9)13(19)17(4-5-20-2)8-11-14-3-6-21-11/h3,6-7H,4-5,8H2,1-2H3,(H,15,16,18)
• InChIKey: OBHFXCUJUODQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-2-methyl-N-(1,3-thiazol-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.932609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1576273
• LogD (pH = 7.4): 1.1577038
• Log P: 1.1578301
• 摩尔折射率: 78.7044 cm^3
• 极化性: 29.31119 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: -0.01
• LOG S: -2.75
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 6