5-(1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 584617
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: s1c(C2N(Cc3cnc(nc3)SCCCC)CCC2)ccc1C(=O)N
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C18H24N4OS2/c1-2-3-9-24-18-20-10-13(11-21-18)12-22-8-4-5-14(22)15-6-7-16(25-15)17(19)23/h6-7,10-11,14H,2-5,8-9,12H2,1H3,(H2,19,23)
• InChIKey: FIXRSFDDYCYMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{[2-(butylthio)-5-pyrimidinyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3471181
• LogD (pH = 7.4): 3.5192716
• Log P: 3.6042552
• 摩尔折射率: 105.4689 cm^3
• 极化性: 40.08524 Å^3
• 极化表面积: 72.11 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: 1
• Log P: 3.03
• LOG S: -4.53
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 8