N-(4,6-dimethylpyridin-2-yl)-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 314319
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(sc(C(=O)Nc2nc(cc(c2)C)C)cc1)C1N(C2CCOCC2)CCC1
• Canonical SMILES: Cc1cc(nc(c1)C)NC(=O)c1ccc(s1)C1CCCN1C1CCOCC1
• InChI: InChI=1S/C21H27N3O2S/c1-14-12-15(2)22-20(13-14)23-21(25)19-6-5-18(27-19)17-4-3-9-24(17)16-7-10-26-11-8-16/h5-6,12-13,16-17H,3-4,7-11H2,1-2H3,(H,22,23,25)
• InChIKey: IMCJTLYHQHTLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyridin-2-yl)-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(4,6-dimethylpyridin-2-yl)-5-[1-(oxan-4-yl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(4,6-dimethyl-2-pyridinyl)-5-[1-(tetrahydro-2H-pyran-4-yl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.293127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38767636
• LogD (pH = 7.4): 2.0804367
• Log P: 3.5001755
• 摩尔折射率: 110.2842 cm^3
• 极化性: 41.57878 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.34
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4