1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 400548
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c1-15-16-4-2-7-22(16)12-13-24(15)17(25)14-21-8-10-23(11-9-21)18-19-5-3-6-20-18/h2-7,15H,8-14H2,1H3
• InChIKey: QTJQSJKNSKSYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 1-methyl-2-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25080526
• LogD (pH = 7.4): 0.9709427
• Log P: 0.99516225
• 摩尔折射率: 97.4426 cm^3
• 极化性: 36.67444 Å^3
• 极化表面积: 57.5 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: 3.07
• LOG S: -4.3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3