N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 327238
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1c(n(nc1C)C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1nc2n(c1)cccn2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H22N6O2/c1-12-14(13(2)21(3)20-12)10-22(8-9-25-4)16(24)15-11-23-7-5-6-18-17(23)19-15/h5-7,11H,8-10H2,1-4H3
• InChIKey: JLNLDTNSGJLRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07465627
• LogD (pH = 7.4): -0.07259947
• Log P: -0.072573185
• 摩尔折射率: 107.5901 cm^3
• 极化性: 35.03529 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.76
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6