N-[(5-methylpyrazin-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 465038
• 分子式: C15H17N3O2S
• 平均质量: 303.37938
• 单一同位素质量: 303.1041478
• SMILES: s1c(C(=O)NCc2ncc(nc2)C)ccc1C1OCCC1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H17N3O2S/c1-10-7-17-11(8-16-10)9-18-15(19)14-5-4-13(21-14)12-3-2-6-20-12/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,18,19)
• InChIKey: FFROGIYKAAUGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.695386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9361794
• LogD (pH = 7.4): 0.9361942
• Log P: 0.93619454
• 摩尔折射率: 79.8535 cm^3
• 极化性: 30.607103 Å^3
• 极化表面积: 64.11 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: 0.71
• LOG S: -2.02
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4