1-{2-[2-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 531541
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nc(c1)CN(CCN(C)C)C)CCN(C(=O)Cn1c(=O)cccc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)Cn1ccccc1=O)CCN(C)C
• InChI: InChI=1S/C19H28N6O2/c1-21(2)8-9-22(3)13-16-12-17-14-24(10-11-25(17)20-16)19(27)15-23-7-5-4-6-18(23)26/h4-7,12H,8-11,13-15H2,1-3H3
• InChIKey: DLYUOBICUDIXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[2-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-2-oxoethyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.218462
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9600608
• LogD (pH = 7.4): -2.4167862
• Log P: -0.6987467
• 摩尔折射率: 118.1063 cm^3
• 极化性: 40.13307 Å^3
• 极化表面积: 64.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.6
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 7