N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 680104
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1cn2c(n1)nccc2)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C17H21N5OS/c1-5-12(13-9-22-8-6-7-18-17(22)21-13)20-15(23)14-11(4)19-16(24-14)10(2)3/h6-10,12H,5H2,1-4H3,(H,20,23)
• InChIKey: OLJRXKDSUFTGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.797727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.066967
• LogD (pH = 7.4): 2.0680184
• Log P: 2.068032
• 摩尔折射率: 95.0991 cm^3
• 极化性: 35.38051 Å^3
• 极化表面积: 72.18 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: 1
• Log P: 2.24
• LOG S: -3.62
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5