2-ethyl-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-2,5-dihydro-1H-pyrrole

• ChemBase编号: 398023
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C13H18N4O/c1-2-10-4-3-6-17(10)13(18)11-9-16-7-5-14-8-12(16)15-11/h3-4,9-10,14H,2,5-8H2,1H3
• InChIKey: IDXPWBDGYGPZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 2-ethyl-1-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-2,5-dihydropyrrole
• 别名: 2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59195656
• LogD (pH = 7.4): 0.45628354
• Log P: 0.5170731
• 摩尔折射率: 70.3077 cm^3
• 极化性: 26.308882 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.56
• LOG S: -1.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2