6-tert-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 602732
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1c(=O)[nH]c(cc1C(C)(C)C)C(=O)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C15H19N3O2S/c1-9-5-6-10(21-9)8-16-13(19)11-7-12(15(2,3)4)18-14(20)17-11/h5-7H,8H2,1-4H3,(H,16,19)(H,17,18,20)
• InChIKey: WLVSBMVKKCUUBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-tert-butyl-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-3H-pyrimidine-4-carboxamide
• 别名: 6-tert-butyl-N-[(5-methyl-2-thienyl)methyl]-2-oxo-2,3-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.565448
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.736449
• LogD (pH = 7.4): 2.711449
• Log P: 2.7367804
• 摩尔折射率: 83.8407 cm^3
• 极化性: 31.360643 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.02
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4