N2-[2-(dimethylamino)ethyl]-N5-[(2R)-3-methylbutan-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide

• ChemBase编号: 763437
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(nn2c(c1)CN(C(=O)N[C@@H](C(C)C)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)N[C@@H](C(C)C)C)C
• InChI: InChI=1S/C17H30N6O2/c1-12(2)13(3)19-17(25)22-8-9-23-14(11-22)10-15(20-23)16(24)18-6-7-21(4)5/h10,12-13H,6-9,11H2,1-5H3,(H,18,24)(H,19,25)/t13-/m1/s1
• InChIKey: DEBWVNLMUOYHEZ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(dimethylamino)ethyl]-N5-[(2R)-3-methylbutan-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• IUPAC传统名: N2-[2-(dimethylamino)ethyl]-N5-[(2R)-3-methylbutan-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2,5-dicarboxamide
• 别名: N~2~-[2-(dimethylamino)ethyl]-N~5~-[(1R)-1,2-dimethylpropyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-2,5(4H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.976873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.540058
• LogD (pH = 7.4): -0.79147404
• Log P: 0.3476931
• 摩尔折射率: 109.0424 cm^3
• 极化性: 37.087498 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.52
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6