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

• ChemBase编号: 700400
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1cccn2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5OS/c1-13-16(24-10-6-9-20-19(24)21-13)18(25)23(2)11-15-12-26-17(22-15)14-7-4-3-5-8-14/h3-10,12H,11H2,1-2H3
• InChIKey: ONQPFQMONRXOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-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): 1.6459835
• LogD (pH = 7.4): 1.6461643
• Log P: 1.6461667
• 摩尔折射率: 112.5308 cm^3
• 极化性: 38.34144 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 2.57
• LOG S: -4.04
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4