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

• ChemBase编号: 470155
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C16H19N7O/c1-2-11(12-9-23-6-3-4-18-16(23)21-12)20-15(24)13-10-22-7-5-17-8-14(22)19-13/h3-4,6,9-11,17H,2,5,7-8H2,1H3,(H,20,24)
• InChIKey: VWMSLPJJBWTZGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.66
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.26

JChem

• 摩尔折射率: 89.9585 cm^3
• 极化性: 33.44821 Å^3
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.220219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3817408
• LogD (pH = 7.4): -0.3311403
• Log P: -0.2701104