N-methyl-5-{1-[3-(methylsulfanyl)propyl]pyrrolidin-2-yl}-N-(pyrazin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 459402
• 分子式: C19H26N4OS2
• 平均质量: 390.56594
• 单一同位素质量: 390.15480347
• SMILES: c1(sc(cc1)C1N(CCCSC)CCC1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CSCCCN1CCCC1c1ccc(s1)C(=O)N(Cc1nccnc1)C
• InChI: InChI=1S/C19H26N4OS2/c1-22(14-15-13-20-8-9-21-15)19(24)18-7-6-17(26-18)16-5-3-10-23(16)11-4-12-25-2/h6-9,13,16H,3-5,10-12,14H2,1-2H3
• InChIKey: JFEGDPCOVZUUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{1-[3-(methylsulfanyl)propyl]pyrrolidin-2-yl}-N-(pyrazin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-{1-[3-(methylsulfanyl)propyl]pyrrolidin-2-yl}-N-(pyrazin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-methyl-5-{1-[3-(methylthio)propyl]-2-pyrrolidinyl}-N-(2-pyrazinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88661546
• LogD (pH = 7.4): 0.8329209
• Log P: 2.102357
• 摩尔折射率: 108.9716 cm^3
• 极化性: 41.90491 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.31
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8