3-{imidazo[1,2-a]pyridin-2-yl}-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 494015
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(noc(c1)C(C)C)C1N(C(=O)CCc2nc3n(c2)cccc3)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1C(=O)CCc1nc2n(c1)cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)18-12-16(22-26-18)17-6-5-11-24(17)20(25)9-8-15-13-23-10-4-3-7-19(23)21-15/h3-4,7,10,12-14,17H,5-6,8-9,11H2,1-2H3
• InChIKey: PJHRFBXFOOYTKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{3-[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4921148
• LogD (pH = 7.4): 2.2041206
• Log P: 2.2314925
• 摩尔折射率: 100.0008 cm^3
• 极化性: 37.682026 Å^3
• 极化表面积: 63.64 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: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.7
• 极化表面积: 63.64 Å^2
• 可自由旋转的化学键: 5