N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 345633
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2occc2)c(=O)[nH]c(nc1)SC
• Canonical SMILES: CSc1ncc(c(=O)[nH]1)C(=O)N(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C16H21N3O3S/c1-10(2)11(3)19(9-12-6-5-7-22-12)15(21)13-8-17-16(23-4)18-14(13)20/h5-8,10-11H,9H2,1-4H3,(H,17,18,20)
• InChIKey: XYKPDDDIZZMLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-2-(methylsulfanyl)-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.451285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5376568
• LogD (pH = 7.4): 2.5054934
• Log P: 2.5380874
• 摩尔折射率: 90.1254 cm^3
• 极化性: 34.583763 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.2
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 6