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

• ChemBase编号: 725852
• 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)NC(Cn1nccc1)c1ccccc1)C
• Canonical SMILES: O=c1cc(C(=O)NC(c2ccccc2)Cn2cccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H19N5O3/c1-21-15(11-16(24)22(2)18(21)26)17(25)20-14(12-23-10-6-9-19-23)13-7-4-3-5-8-13/h3-11,14H,12H2,1-2H3,(H,20,25)
• InChIKey: ADEZDCXNJKUKEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.45715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6501112
• LogD (pH = 7.4): 0.65024024
• Log P: 0.6502422
• 摩尔折射率: 107.0621 cm^3
• 极化性: 35.99606 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: 1.51
• LOG S: -3.07
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 5