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

• ChemBase编号: 724552
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1cccn2)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-13-17(24-10-6-9-20-19(24)21-13)18(25)23(2)12-15-11-16(26-22-15)14-7-4-3-5-8-14/h3-11H,12H2,1-2H3
• InChIKey: MRJPGKOMSIRZSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89429957
• LogD (pH = 7.4): 0.89437455
• Log P: 0.8943755
• 摩尔折射率: 98.6765 cm^3
• 极化性: 37.223564 Å^3
• 极化表面积: 76.53 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 4