N-tert-butyl-6-oxo-2-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 789202
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(C(=O)N(Cc2cscc2)C(C)(C)C)c(=O)[nH]c(nc1)C(C)C
• Canonical SMILES: O=C(N(C(C)(C)C)Cc1cscc1)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H23N3O2S/c1-11(2)14-18-8-13(15(21)19-14)16(22)20(17(3,4)5)9-12-6-7-23-10-12/h6-8,10-11H,9H2,1-5H3,(H,18,19,21)
• InChIKey: ZECYDCMNHNGTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-6-oxo-2-(propan-2-yl)-N-(thiophen-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-tert-butyl-2-isopropyl-4-oxo-N-(thiophen-3-ylmethyl)-3H-pyrimidine-5-carboxamide
• 别名: N-(tert-butyl)-2-isopropyl-6-oxo-N-(3-thienylmethyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.952053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5208268
• LogD (pH = 7.4): 2.5103378
• Log P: 2.5209656
• 摩尔折射率: 91.765 cm^3
• 极化性: 35.10674 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.13
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5