5-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 409705
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: C(=O)(c1ncc(nc1)O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C12H14N4O2S/c1-8-10(19-7-15-8)3-4-16(2)12(18)9-5-14-11(17)6-13-9/h5-7H,3-4H2,1-2H3,(H,14,17)
• InChIKey: APKMJAVYIJCNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.698759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4480177
• LogD (pH = 7.4): 0.4462231
• Log P: 0.4483726
• 摩尔折射率: 71.6004 cm^3
• 极化性: 26.736807 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: -0.6
• LOG S: -2.03
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4