N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 386297
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H23N5O4/c1-5-21-11(3)12(10(2)19-21)9-20(6-7-25-4)15(23)13-8-14(22)18-16(24)17-13/h8H,5-7,9H2,1-4H3,(H2,17,18,22,24)
• InChIKey: XCXPHORVOBRKPW-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]-N-(2-methoxyethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.81295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79630524
• LogD (pH = 7.4): -0.8104568
• Log P: -0.79415786
• 摩尔折射率: 103.9395 cm^3
• 极化性: 34.297916 Å^3
• 极化表面积: 105.56 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.71
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 7