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

• ChemBase编号: 845352
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-15-13-17(24-27-15)18-9-5-11-25(18)14-19-20(16-7-3-2-4-8-16)23-21-22-10-6-12-26(19)21/h2-4,6-8,10,12-13,18H,5,9,11,14H2,1H3
• InChIKey: KUKFDLSYISJXPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 5-methyl-3-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 3-{[2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl}-2-phenylimidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73322064
• LogD (pH = 7.4): 2.3555229
• Log P: 2.689574
• 摩尔折射率: 105.9424 cm^3
• 极化性: 40.708195 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.48
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4