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

• ChemBase编号: 602204
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNC(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C15H18N6O/c1-10-7-11(2)21(19-10)12(3)8-17-14(22)13-9-20-6-4-5-16-15(20)18-13/h4-7,9,12H,8H2,1-3H3,(H,17,22)
• InChIKey: XVKZQWDAGMJCCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4281845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24174845
• LogD (pH = 7.4): 0.24451363
• Log P: 0.24454904
• 摩尔折射率: 95.5451 cm^3
• 极化性: 30.726868 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.22
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4