N-cyclopentyl-5-hydroxy-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 705593
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C15H17N3O2S/c19-14-8-16-13(7-17-14)15(20)18(12-3-1-2-4-12)9-11-5-6-21-10-11/h5-8,10,12H,1-4,9H2,(H,17,19)
• InChIKey: LLFPRLBAGYCUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-hydroxy-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-5-hydroxy-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide
• 别名: N-cyclopentyl-5-hydroxy-N-(3-thienylmethyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.689378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3722253
• LogD (pH = 7.4): 2.3700607
• Log P: 2.372253
• 摩尔折射率: 80.67 cm^3
• 极化性: 30.59301 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.54
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4