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

• ChemBase编号: 366434
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1cn(nc1)Cc1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2cnn(c2)Cc2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H19N5O3/c1-21-15(8-16(24)22(2)18(21)26)17(25)19-9-14-10-20-23(12-14)11-13-6-4-3-5-7-13/h3-8,10,12H,9,11H2,1-2H3,(H,19,25)
• InChIKey: MEXGXFAVNZCDSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.780434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5131594
• LogD (pH = 7.4): 0.5132265
• Log P: 0.5132274
• 摩尔折射率: 107.9155 cm^3
• 极化性: 35.9165 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.4
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 5