N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 623100
• 分子式: C13H13N5OS2
• 平均质量: 319.40522
• 单一同位素质量: 319.05615206
• SMILES: n12c(ncc1CNC(=O)CSc1nc(cs1)C)cncc2
• Canonical SMILES: O=C(CSc1scc(n1)C)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C13H13N5OS2/c1-9-7-20-13(17-9)21-8-12(19)16-5-10-4-15-11-6-14-2-3-18(10)11/h2-4,6-7H,5,8H2,1H3,(H,16,19)
• InChIKey: AXXXJAQYEXBUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
• 别名: N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-2-[(4-methyl-1,3-thiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.247535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12951402
• LogD (pH = 7.4): -0.12766005
• Log P: -0.1276358
• 摩尔折射率: 83.2528 cm^3
• 极化性: 31.394598 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.08
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5