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

• ChemBase编号: 549918
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: s1c(C2N(Cc3cnc(nc3)c3occc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C18H18N4O2S/c19-17(23)16-6-5-15(25-16)13-3-1-7-22(13)11-12-9-20-18(21-10-12)14-4-2-8-24-14/h2,4-6,8-10,13H,1,3,7,11H2,(H2,19,23)
• InChIKey: UFBRMZIDZOBHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{[2-(2-furyl)-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): 0.52880466
• LogD (pH = 7.4): 2.1172712
• Log P: 2.4096308
• 摩尔折射率: 106.6432 cm^3
• 极化性: 36.806225 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.26
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5