N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 475838
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2occc2)nc(=O)[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N(C(C(C)C)C)Cc1ccco1)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)9-15-10-17(21-19(24)20-15)18(23)22(14(5)13(3)4)11-16-7-6-8-25-16/h6-8,10,12-14H,9,11H2,1-5H3,(H,20,21,24)
• InChIKey: CUJVSGFVQUCHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1114242
• LogD (pH = 7.4): 3.1091833
• Log P: 3.111453
• 摩尔折射率: 97.625 cm^3
• 极化性: 36.99941 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.86
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 7