5-hydroxy-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 618583
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: C(=O)(N(Cc1cscc1)C(CO)CC)c1ncc(nc1)O
• Canonical SMILES: CCC(N(C(=O)c1cnc(cn1)O)Cc1cscc1)CO
• InChI: InChI=1S/C14H17N3O3S/c1-2-11(8-18)17(7-10-3-4-21-9-10)14(20)12-5-16-13(19)6-15-12/h3-6,9,11,18H,2,7-8H2,1H3,(H,16,19)
• InChIKey: FHWPTBWEBHKJJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-(1-hydroxybutan-2-yl)-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[1-(hydroxymethyl)propyl]-N-(3-thienylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.687532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2665186
• LogD (pH = 7.4): 1.264345
• Log P: 1.2665464
• 摩尔折射率: 79.4919 cm^3
• 极化性: 30.139345 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.64
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6