N-methyl-5-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 646586
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: c1(ncc(s1)CN1C(c2sc(C(=O)NC)cc2)CCC1)N1CCCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C18H24N4OS2/c1-19-17(23)16-7-6-15(25-16)14-5-4-10-22(14)12-13-11-20-18(24-13)21-8-2-3-9-21/h6-7,11,14H,2-5,8-10,12H2,1H3,(H,19,23)
• InChIKey: WWLMIHJQJAVFBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-methyl-5-(1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.845415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2411438
• LogD (pH = 7.4): 2.8704402
• Log P: 3.213641
• 摩尔折射率: 103.509 cm^3
• 极化性: 38.84761 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5