2-{2-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine

• ChemBase编号: 384794
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2noc(c2)CC(C)C)C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCn2c(C1c1ccccn1)ccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-14(2)12-15-13-17(22-26-15)20(25)24-11-10-23-9-5-7-18(23)19(24)16-6-3-4-8-21-16/h3-9,13-14,19H,10-12H2,1-2H3
• InChIKey: ZPZYCIASCADKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• IUPAC传统名: 2-{2-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• 别名: 2-[(5-isobutylisoxazol-3-yl)carbonyl]-1-pyridin-2-yl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0465658
• LogD (pH = 7.4): 3.0519743
• Log P: 3.0520437
• 摩尔折射率: 98.6785 cm^3
• 极化性: 37.234035 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.4
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4