7-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 520643
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(n2c(nc1C)CN(C(=O)Cc1nc3n(c1)ccs3)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCn2c(C1)nc(c2C(=O)N(C)C)C)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H20N6O2S/c1-11-15(16(25)20(2)3)23-5-4-21(10-13(23)18-11)14(24)8-12-9-22-6-7-26-17(22)19-12/h6-7,9H,4-5,8,10H2,1-3H3
• InChIKey: QQAMIXSGRPFRKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49447355
• LogD (pH = 7.4): -0.46247303
• Log P: -0.46205673
• 摩尔折射率: 109.2265 cm^3
• 极化性: 36.452896 Å^3
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.44
• 极化表面积: 75.74 Å^2
• 可自由旋转的化学键: 3