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

• ChemBase编号: 400435
• 分子式: C10H11N5O2S
• 平均质量: 265.29164
• 单一同位素质量: 265.06334562
• SMILES: n1nc(sc1CCNC(=O)c1ncc(nc1)O)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C10H11N5O2S/c1-6-14-15-9(18-6)2-3-11-10(17)7-4-13-8(16)5-12-7/h4-5H,2-3H2,1H3,(H,11,17)(H,13,16)
• InChIKey: INVKKXLZDHATHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.712265
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.77830625
• LogD (pH = 7.4): -0.78035694
• Log P: -0.77827704
• 摩尔折射率: 66.0526 cm^3
• 极化性: 24.117481 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: -0.82
• LOG S: -1.75
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4