4-hydroxy-N-methyl-2-(phenoxymethyl)-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 573453
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(C(=O)N(Cc2cscc2)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)COc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C18H17N3O3S/c1-21(10-13-7-8-25-12-13)18(23)15-9-19-16(20-17(15)22)11-24-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,19,20,22)
• InChIKey: XAPQZKQJZJSHCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.565856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.751971
• LogD (pH = 7.4): 3.7516868
• Log P: 3.7519748
• 摩尔折射率: 96.1934 cm^3
• 极化性: 36.053318 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.27
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6