N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 604964
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(CN(C(=O)c2c(nc(nc2)c2cnccc2)O)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H17N5O3/c1-10-14(11(2)25-21-10)9-22(3)17(24)13-8-19-15(20-16(13)23)12-5-4-6-18-7-12/h4-8H,9H2,1-3H3,(H,19,20,23)
• InChIKey: PPMKKGPDRWLKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-hydroxy-N-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.741707
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.948348
• LogD (pH = 7.4): 1.9560715
• Log P: 1.956367
• 摩尔折射率: 102.9385 cm^3
• 极化性: 34.19392 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.0
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4