3,5-dimethyl-4-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase编号: 444519
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1c(nc2n1cccn2)c1ccccc1)C
• InChI: InChI=1S/C22H23N5O/c1-15-20(16(2)28-25-15)18-10-6-12-26(18)14-19-21(17-8-4-3-5-9-17)24-22-23-11-7-13-27(19)22/h3-5,7-9,11,13,18H,6,10,12,14H2,1-2H3
• InChIKey: IARKWUXOKSOQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-[1-({2-phenylimidazo[1,2-a]pyrimidin-3-yl}methyl)pyrrolidin-2-yl]-1,2-oxazole
• 别名: 3-{[2-(3,5-dimethylisoxazol-4-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): -0.3019932
• LogD (pH = 7.4): 1.4463567
• Log P: 2.5872831
• 摩尔折射率: 110.981 cm^3
• 极化性: 42.470646 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: 2.41
• LOG S: -2.97
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4