5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 524045
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(sc(C2N(C(=O)COC)CCC2)cc1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: COCC(=O)N1CCCC1c1ccc(s1)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C18H22N4O3S/c1-21(10-13-7-8-19-12-20-13)18(24)16-6-5-15(26-16)14-4-3-9-22(14)17(23)11-25-2/h5-8,12,14H,3-4,9-11H2,1-2H3
• InChIKey: WUEAHSBRINEBQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-methoxyacetyl)pyrrolidin-2-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
• 别名: 5-[1-(methoxyacetyl)-2-pyrrolidinyl]-N-methyl-N-(4-pyrimidinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 19.754019
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6587048
• LogD (pH = 7.4): 0.65872747
• Log P: 0.65872777
• 摩尔折射率: 98.837 cm^3
• 极化性: 37.450497 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.62
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6