N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 533271
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N(Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C16H21N3O3/c1-10(2)7-12-8-14(18-16(21)17-12)15(20)19(4)9-13-6-5-11(3)22-13/h5-6,8,10H,7,9H2,1-4H3,(H,17,18,21)
• InChIKey: LZLQMAMDOMDSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N-methyl-N-[(5-methyl-2-furyl)methyl]-2-oxo-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6277895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6501076
• LogD (pH = 7.4): 1.6478665
• Log P: 1.6501362
• 摩尔折射率: 84.6117 cm^3
• 极化性: 31.41728 Å^3
• 极化表面积: 74.91 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.15
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5