N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 715583
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C13H14N6O/c1-9-6-10(18(2)17-9)7-15-12(20)11-8-19-5-3-4-14-13(19)16-11/h3-6,8H,7H2,1-2H3,(H,15,20)
• InChIKey: UTUJDEOLFZZVIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52969366
• LogD (pH = 7.4): -0.52884483
• Log P: -0.5288339
• 摩尔折射率: 86.3777 cm^3
• 极化性: 27.05659 Å^3
• 极化表面积: 77.11 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: 1
• Log P: -0.04
• LOG S: -2.45
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3