N-(4-methylpyridin-2-yl)-5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 840377
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: s1c(C2N(Cc3cnccc3)CCC2)ccc1C(=O)Nc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NC(=O)c1ccc(s1)C1CCCN1Cc1cccnc1
• InChI: InChI=1S/C21H22N4OS/c1-15-8-10-23-20(12-15)24-21(26)19-7-6-18(27-19)17-5-3-11-25(17)14-16-4-2-9-22-13-16/h2,4,6-10,12-13,17H,3,5,11,14H2,1H3,(H,23,24,26)
• InChIKey: KPFJHLDKWALPTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylpyridin-2-yl)-5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(4-methylpyridin-2-yl)-5-[1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(4-methyl-2-pyridinyl)-5-[1-(3-pyridinylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.099858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.933586
• LogD (pH = 7.4): 3.5686047
• Log P: 3.91442
• 摩尔折射率: 109.6729 cm^3
• 极化性: 41.170483 Å^3
• 极化表面积: 58.12 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: 2.95
• LOG S: -3.18
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5