methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)amine

• ChemBase编号: 642347
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1cccn2)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C20H21N5S/c1-15-18(26-14-22-15)9-12-24(2)13-17-19(16-7-4-3-5-8-16)23-20-21-10-6-11-25(17)20/h3-8,10-11,14H,9,12-13H2,1-2H3
• InChIKey: QKNRDJUTLUGUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57793766
• LogD (pH = 7.4): 1.0016813
• Log P: 2.637505
• 摩尔折射率: 107.036 cm^3
• 极化性: 41.30556 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.21
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 6