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

• ChemBase编号: 596300
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN(Cc1nc(on1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1cccn2)c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C18H18N6O/c1-13-20-16(22-25-13)12-23(2)11-15-17(14-7-4-3-5-8-14)21-18-19-9-6-10-24(15)18/h3-10H,11-12H2,1-2H3
• InChIKey: XTEPDVJHMYPDJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6810565
• LogD (pH = 7.4): 2.1164086
• Log P: 2.126068
• 摩尔折射率: 97.1541 cm^3
• 极化性: 36.868217 Å^3
• 极化表面积: 72.35 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: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.21
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5