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

• ChemBase编号: 830744
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: C(=O)(N(Cc1cscc1)CC1OCCC1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C15H17N3O3S/c19-14-7-16-13(6-17-14)15(20)18(8-11-3-5-22-10-11)9-12-2-1-4-21-12/h3,5-7,10,12H,1-2,4,8-9H2,(H,17,19)
• InChIKey: HCSMQTKGFARRBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.690165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4361124
• LogD (pH = 7.4): 1.433952
• Log P: 1.4361401
• 摩尔折射率: 82.5115 cm^3
• 极化性: 31.324707 Å^3
• 极化表面积: 75.55 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: 1.75
• LOG S: -3.03
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5