N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 572850
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1c(nc(nc1)C)O)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H25N5O3/c1-6-22-12(3)15(11(2)20-22)10-21(7-8-25-5)17(24)14-9-18-13(4)19-16(14)23/h9H,6-8,10H2,1-5H3,(H,18,19,23)
• InChIKey: RQZWFCNQWMWQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.934538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4550886
• LogD (pH = 7.4): 1.4568845
• Log P: 1.4570324
• 摩尔折射率: 107.5622 cm^3
• 极化性: 35.39356 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.92
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7