N-cyclopropyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 558436
• 分子式: C12H12N4O2S
• 平均质量: 276.31428
• 单一同位素质量: 276.06809664
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C12H12N4O2S/c17-10-6-14-9(5-15-10)12(18)16(8-1-2-8)7-11-13-3-4-19-11/h3-6,8H,1-2,7H2,(H,15,17)
• InChIKey: IUQMDHKIGHNKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-hydroxy-N-(1,3-thiazol-2-ylmethyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.687448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43441164
• LogD (pH = 7.4): 0.4324286
• Log P: 0.4346328
• 摩尔折射率: 68.8976 cm^3
• 极化性: 26.108555 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.94
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4