6-(2-methylpropyl)-2-oxo-N-[3-(pyridin-3-yl)propyl]-1,2-dihydropyrimidine-4-carboxamide

• ChemBase编号: 576299
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCCCc1cnccc1)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCCCc1cccnc1)C
• InChI: InChI=1S/C17H22N4O2/c1-12(2)9-14-10-15(21-17(23)20-14)16(22)19-8-4-6-13-5-3-7-18-11-13/h3,5,7,10-12H,4,6,8-9H2,1-2H3,(H,19,22)(H,20,21,23)
• InChIKey: LWDSIAGYUCZFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-2-oxo-N-[3-(pyridin-3-yl)propyl]-1,2-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-(2-methylpropyl)-2-oxo-N-[3-(pyridin-3-yl)propyl]-1H-pyrimidine-4-carboxamide
• 别名: 6-isobutyl-2-oxo-N-(3-pyridin-3-ylpropyl)-1,2-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.627938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5897253
• LogD (pH = 7.4): 1.6786095
• Log P: 1.6822097
• 摩尔折射率: 89.3735 cm^3
• 极化性: 33.707085 Å^3
• 极化表面积: 83.45 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: 2
• Log P: 1.8
• LOG S: -1.73
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7