3-[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one

• ChemBase编号: 521641
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nc(n2c1cccc2)C)CN1CCN(c2c(=O)[nH]ccn2)CC1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C17H20N6O/c1-13-20-14(15-4-2-3-7-23(13)15)12-21-8-10-22(11-9-21)16-17(24)19-6-5-18-16/h2-7H,8-12H2,1H3,(H,19,24)
• InChIKey: DJCOZAPDIAADNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-[4-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperazin-1-yl]-1H-pyrazin-2-one
• 别名: 3-{4-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.463251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9871917
• LogD (pH = 7.4): -0.89756095
• Log P: -0.41984197
• 摩尔折射率: 92.3934 cm^3
• 极化性: 35.19069 Å^3
• 极化表面积: 65.24 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: 1
• Log P: -0.66
• LOG S: -2.31
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3