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

• ChemBase编号: 720298
• 分子式: C14H20ClN5O2
• 平均质量: 325.7939
• 单一同位素质量: 325.13055259
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCn1nc(c(c1C)Cl)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H20ClN5O2/c1-7-11(8(2)18-14(22)17-7)13(21)16-5-6-20-10(4)12(15)9(3)19-20/h7H,5-6H2,1-4H3,(H,16,21)(H2,17,18,22)
• InChIKey: KXADENMCDXYEOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.537764
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.28264147
• LogD (pH = 7.4): -0.28211713
• Log P: -0.2821076
• 摩尔折射率: 96.3095 cm^3
• 极化性: 31.81422 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.11
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 4