N-ethyl-5-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 819383
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)C(c2sc(C(=O)NCC)cc2)CCC1
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H26N4O2S/c1-3-22-20(26)18-9-8-17(27-18)16-7-5-11-24(16)19(25)14-23(2)13-15-6-4-10-21-12-15/h4,6,8-10,12,16H,3,5,7,11,13-14H2,1-2H3,(H,22,26)
• InChIKey: KRKKOPRRVULJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-(1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-ethyl-5-{1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.955974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22521901
• LogD (pH = 7.4): 1.3970056
• Log P: 1.4818457
• 摩尔折射率: 107.3655 cm^3
• 极化性: 40.955658 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.66
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7