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

• ChemBase编号: 358366
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C14H19N5OS/c1-2-3-13-17-10(9-21-13)6-16-14(20)11-8-19-5-4-15-7-12(19)18-11/h8-9,15H,2-7H2,1H3,(H,16,20)
• InChIKey: PEGMCZIMZZDFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(2-propyl-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: 14.099039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38002062
• LogD (pH = 7.4): 0.670464
• Log P: 0.7315159
• 摩尔折射率: 81.086 cm^3
• 极化性: 30.921854 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.62
• LOG S: -1.96
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5