N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 511072
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H21N3O3S/c1-11-10-12(2)20(17(22)19-11)8-7-18-16(21)15-6-5-14(24-15)13-4-3-9-23-13/h5-6,10,13H,3-4,7-9H2,1-2H3,(H,18,21)
• InChIKey: OPYUDLVPSHULBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.871233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2981166
• LogD (pH = 7.4): 1.2981166
• Log P: 1.2981167
• 摩尔折射率: 93.7875 cm^3
• 极化性: 34.919083 Å^3
• 极化表面积: 71.0 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: 0.34
• LOG S: -3.33
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5