N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 381681
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H17N7OS/c24-15(12-9-23-7-6-17-8-13(23)22-12)20-5-2-11-10-25-16(21-11)14-18-3-1-4-19-14/h1,3-4,9-10,17H,2,5-8H2,(H,20,24)
• InChIKey: KEOSHAVDVTVNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.314009
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6626055
• LogD (pH = 7.4): 0.38817832
• Log P: 0.4492766
• 摩尔折射率: 114.1576 cm^3
• 极化性: 35.18577 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.62
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5