N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 712822
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c12n(nc(c1)CNC(=O)c1nccnc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cnccn1)N(C)C
• InChI: InChI=1S/C15H19N7O2/c1-20(2)15(24)21-5-6-22-12(10-21)7-11(19-22)8-18-14(23)13-9-16-3-4-17-13/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,18,23)
• InChIKey: VECUZIFUDQEVMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-2-{[(pyrazin-2-ylcarbonyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.329925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7375813
• LogD (pH = 7.4): -1.7375542
• Log P: -1.7375534
• 摩尔折射率: 97.5336 cm^3
• 极化性: 32.371635 Å^3
• 极化表面积: 96.25 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: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.06
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 3