4,6-dimethyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 542715
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C1=C(C)NC(=O)NC1C)Cc1cscc1)C
• InChI: InChI=1S/C16H23N3O2S/c1-10(2)7-19(8-13-5-6-22-9-13)15(20)14-11(3)17-16(21)18-12(14)4/h5-6,9-11H,7-8H2,1-4H3,(H2,17,18,21)
• InChIKey: FADRVEOKRCAILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-(2-methylpropyl)-2-oxo-N-(thiophen-3-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-isobutyl-4,6-dimethyl-2-oxo-N-(3-thienylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.747452
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.526228
• LogD (pH = 7.4): 1.5262278
• Log P: 1.5262296
• 摩尔折射率: 89.1304 cm^3
• 极化性: 33.679222 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.79
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5