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

• ChemBase编号: 371645
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1nc(sc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)CNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C18H19N5OS/c1-12-3-2-4-13(7-12)18-21-14(11-25-18)8-20-17(24)15-10-23-6-5-19-9-16(23)22-15/h2-4,7,10-11,19H,5-6,8-9H2,1H3,(H,20,24)
• InChIKey: JLKOBGZYRLLOMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8906293
• LogD (pH = 7.4): 1.9404943
• Log P: 2.0015383
• 摩尔折射率: 107.5602 cm^3
• 极化性: 37.474743 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.62
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4