N-(1-methoxypropan-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 648900
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1ccc(SC)cc1)C(COC)C
• Canonical SMILES: COCC(N(C(=O)c1cn2c(n1)nccc2)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C19H22N4O2S/c1-14(13-25-2)23(11-15-5-7-16(26-3)8-6-15)18(24)17-12-22-10-4-9-20-19(22)21-17/h4-10,12,14H,11,13H2,1-3H3
• InChIKey: YSANBRCICNPUQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(1-methoxypropan-2-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-(2-methoxy-1-methylethyl)-N-[4-(methylthio)benzyl]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): 2.2134156
• LogD (pH = 7.4): 2.2134273
• Log P: 2.2134275
• 摩尔折射率: 106.1232 cm^3
• 极化性: 39.6269 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7