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

• ChemBase编号: 382558
• 分子式: C18H18N4O2S2
• 平均质量: 386.49112
• 单一同位素质量: 386.08711784
• SMILES: s1c(C2N(Cc3oc(Sc4ncccn4)cc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C18H18N4O2S2/c19-17(23)15-6-5-14(25-15)13-3-1-10-22(13)11-12-4-7-16(24-12)26-18-20-8-2-9-21-18/h2,4-9,13H,1,3,10-11H2,(H2,19,23)
• InChIKey: HNWPUGMBENIULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{[5-(2-pyrimidinylthio)-2-furyl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4708724
• LogD (pH = 7.4): 2.911524
• Log P: 3.0942042
• 摩尔折射率: 103.1155 cm^3
• 极化性: 39.207787 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.07
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6