1-(1-methyl-1H-pyrrol-2-yl)-2-{2-[(4-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethane-1,2-dione

• ChemBase编号: 553981
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(C(=O)N1Cc2n(nc(c2)CN2CCC(CC2)C)CC1)c1n(ccc1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nn2c(c1)CN(CC2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C20H27N5O2/c1-15-5-8-23(9-6-15)13-16-12-17-14-24(10-11-25(17)21-16)20(27)19(26)18-4-3-7-22(18)2/h3-4,7,12,15H,5-6,8-11,13-14H2,1-2H3
• InChIKey: VOEVXUCRGIIRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrol-2-yl)-2-{2-[(4-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}ethane-1,2-dione
• IUPAC传统名: 1-{2-[(4-methylpiperidin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[2-[(4-methyl-1-piperidinyl)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0036587084
• LogD (pH = 7.4): 1.2966528
• Log P: 1.4155215
• 摩尔折射率: 115.5399 cm^3
• 极化性: 39.631733 Å^3
• 极化表面积: 63.37 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: -0.45
• LOG S: -2.82
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 4