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

• ChemBase编号: 593333
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1c(nc2n1cccn2)c1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C19H19N5O/c1-14-11-16(25-22-14)12-23(2)13-17-18(15-7-4-3-5-8-15)21-19-20-9-6-10-24(17)19/h3-11H,12-13H2,1-2H3
• InChIKey: UBQRABURGXSNLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1517318
• LogD (pH = 7.4): 1.4867088
• Log P: 1.8421583
• 摩尔折射率: 98.4976 cm^3
• 极化性: 37.751274 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.48
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5