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

• ChemBase编号: 595288
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c1(n2c(nc1C)CN(c1c(c(ncn1)C)C)CC2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1CCN(C2)c1ncnc(c1C)C)C
• InChI: InChI=1S/C16H22N6O/c1-10-11(2)17-9-18-15(10)21-6-7-22-13(8-21)19-12(3)14(22)16(23)20(4)5/h9H,6-8H2,1-5H3
• InChIKey: FIESBNQQTAEIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5,6-dimethylpyrimidin-4-yl)-N,N,2-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(5,6-dimethylpyrimidin-4-yl)-N,N,2-trimethyl-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(5,6-dimethylpyrimidin-4-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.034013104
• LogD (pH = 7.4): 0.4682854
• Log P: 0.47771278
• 摩尔折射率: 90.26 cm^3
• 极化性: 32.642345 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.39
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2