5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 508433
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: s1c(C2N(Cc3cocc3)CCC2)ccc1C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1cocc1)NCCc1cnccn1
• InChI: InChI=1S/C20H22N4O2S/c25-20(23-7-5-16-12-21-8-9-22-16)19-4-3-18(27-19)17-2-1-10-24(17)13-15-6-11-26-14-15/h3-4,6,8-9,11-12,14,17H,1-2,5,7,10,13H2,(H,23,25)
• InChIKey: YMCHPGKSIVUCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(furan-3-ylmethyl)pyrrolidin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(3-furylmethyl)-2-pyrrolidinyl]-N-[2-(2-pyrazinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9488325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.081188746
• LogD (pH = 7.4): 1.5808996
• Log P: 1.9721758
• 摩尔折射率: 104.063 cm^3
• 极化性: 39.792747 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.48
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7