2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 557530
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)c2c(C(=O)N3CCCCC3)nccn2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C20H25N5O2/c1-2-15-16-7-6-12-23(16)13-14-25(15)20(27)18-17(21-8-9-22-18)19(26)24-10-4-3-5-11-24/h6-9,12,15H,2-5,10-11,13-14H2,1H3
• InChIKey: DVMRKRKVAKZTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-(piperidine-1-carbonyl)pyrazine
• 别名: 1-ethyl-2-{[3-(1-piperidinylcarbonyl)-2-pyrazinyl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4715595
• LogD (pH = 7.4): 1.4715595
• Log P: 1.4715595
• 摩尔折射率: 102.0052 cm^3
• 极化性: 38.499035 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.79
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3