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

• ChemBase编号: 708656
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)nccc2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H15N5OS/c1-22(17(24)15-11-23-9-5-8-19-18(23)21-15)10-14-12-25-16(20-14)13-6-3-2-4-7-13/h2-9,11-12H,10H2,1H3
• InChIKey: HPCAXPQBWJNBPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.980526
• LogD (pH = 7.4): 1.9806442
• Log P: 1.9806457
• 摩尔折射率: 107.6898 cm^3
• 极化性: 36.578632 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: 1.83
• LOG S: -3.31
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4