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

• ChemBase编号: 495230
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(nc1)NCC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H24N8O2/c1-4-18-16-20-8-12(9-21-16)15(26)19-10-13-7-14-11-24(17(27)23(2)3)5-6-25(14)22-13/h7-9H,4-6,10-11H2,1-3H3,(H,19,26)(H,18,20,21)
• InChIKey: ILZDENFIWARLMU-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}-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: 2-[({[2-(ethylamino)pyrimidin-5-yl]carbonyl}amino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.523338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1033142
• LogD (pH = 7.4): -1.1031989
• Log P: -1.1031971
• 摩尔折射率: 113.7721 cm^3
• 极化性: 37.18815 Å^3
• 极化表面积: 108.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.36
• 极化表面积: 108.28 Å^2
• 可自由旋转的化学键: 5