7-[2-(pyridin-2-ylsulfanyl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 822122
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(n2c(nc1)CN(C(=O)C(Sc1ncccc1)C)CC2)C(=O)N
• Canonical SMILES: O=C(C(Sc1ccccn1)C)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C15H17N5O2S/c1-10(23-13-4-2-3-5-17-13)15(22)19-6-7-20-11(14(16)21)8-18-12(20)9-19/h2-5,8,10H,6-7,9H2,1H3,(H2,16,21)
• InChIKey: UENJVDPIGPYVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(pyridin-2-ylsulfanyl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(pyridin-2-ylsulfanyl)propanoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[2-(pyridin-2-ylthio)propanoyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.872584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17509627
• LogD (pH = 7.4): -0.14437278
• Log P: -0.14396667
• 摩尔折射率: 88.0932 cm^3
• 极化性: 33.314747 Å^3
• 极化表面积: 94.11 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: 1
• Log P: 0.03
• LOG S: -2.95
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 4