N-cyclobutyl-5-{1-[3-(pyrazin-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 763140
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: N1(C(c2sc(C(=O)NC3CCC3)cc2)CCC1)C(=O)CCc1nccnc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)NC1CCC1)CCc1cnccn1
• InChI: InChI=1S/C20H24N4O2S/c25-19(9-6-15-13-21-10-11-22-15)24-12-2-5-16(24)17-7-8-18(27-17)20(26)23-14-3-1-4-14/h7-8,10-11,13-14,16H,1-6,9,12H2,(H,23,26)
• InChIKey: SZZUGLYPAKTIMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-5-{1-[3-(pyrazin-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-cyclobutyl-5-{1-[3-(pyrazin-2-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-cyclobutyl-5-{1-[3-(2-pyrazinyl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3543469
• LogD (pH = 7.4): 1.3543513
• Log P: 1.3543514
• 摩尔折射率: 103.1297 cm^3
• 极化性: 39.671787 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.39
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6