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

• ChemBase编号: 757863
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C1=C(C)NC(=O)NC1C)CC(C)C)C
• InChI: InChI=1S/C15H27N3O2/c1-9(2)7-18(8-10(3)4)14(19)13-11(5)16-15(20)17-12(13)6/h9-11H,7-8H2,1-6H3,(H2,16,17,20)
• InChIKey: BTKPCNXXRDWFEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.772018
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2656139
• LogD (pH = 7.4): 1.265616
• Log P: 1.2656177
• 摩尔折射率: 81.1562 cm^3
• 极化性: 30.944267 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: 3.87
• LOG S: -4.56
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5