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

• ChemBase编号: 616392
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C19H24N4O2S/c1-20-19(25)17-9-8-16(26-17)15-7-5-11-23(15)18(24)13-22(2)12-14-6-3-4-10-21-14/h3-4,6,8-10,15H,5,7,11-13H2,1-2H3,(H,20,25)
• InChIKey: NWZDDSFOMPTLRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.843261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6586891
• LogD (pH = 7.4): 1.1928625
• Log P: 1.2065097
• 摩尔折射率: 102.0947 cm^3
• 极化性: 39.119415 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.11
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6