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

• ChemBase编号: 509099
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2cc(no2)CC(C)C)C(c2n(ccc2)CC1)c1cnccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCn2c(C1c1cccnc1)ccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-14(2)11-16-12-18(26-22-16)20(25)24-10-9-23-8-4-6-17(23)19(24)15-5-3-7-21-13-15/h3-8,12-14,19H,9-11H2,1-2H3
• InChIKey: NVODPDXNTDYNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• IUPAC传统名: 3-{2-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• 别名: 2-[(3-isobutyl-5-isoxazolyl)carbonyl]-1-(3-pyridinyl)-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): 2.3995118
• LogD (pH = 7.4): 2.46149
• Log P: 2.4623559
• 摩尔折射率: 98.9198 cm^3
• 极化性: 37.230698 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: 1.53
• LOG S: -1.76
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4