N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 338834
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1cccn2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H18N6O/c1-13-17(25-10-6-9-20-19(25)22-13)18(26)24(2)12-15-11-21-23-16(15)14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H,21,23)
• InChIKey: YULTUYADZDDPES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2182024
• LogD (pH = 7.4): 1.218389
• Log P: 1.2183914
• 摩尔折射率: 101.1946 cm^3
• 极化性: 38.041023 Å^3
• 极化表面积: 79.18 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: 1.56
• LOG S: -3.06
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4