N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 848873
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(c1nc2n(c1)cccn2)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H17N5OS/c1-14-17(26-13-21-14)12-24(10-15-6-3-2-4-7-15)18(25)16-11-23-9-5-8-20-19(23)22-16/h2-9,11,13H,10,12H2,1H3
• InChIKey: OFDQNWUIQHSGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-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): 1.8624368
• LogD (pH = 7.4): 1.862683
• Log P: 1.8626863
• 摩尔折射率: 102.0986 cm^3
• 极化性: 37.663067 Å^3
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.89
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5