N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 484529
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1c(C)nc2n1cccn2)N(C)C
• InChI: InChI=1S/C18H22N8O2/c1-12-15(25-6-4-5-19-17(25)21-12)16(27)20-10-13-9-14-11-24(18(28)23(2)3)7-8-26(14)22-13/h4-6,9H,7-8,10-11H2,1-3H3,(H,20,27)
• InChIKey: XMHWNFWIBSJUTM-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-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-methylimidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.603073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.802744
• LogD (pH = 7.4): -1.8026398
• Log P: -1.8026385
• 摩尔折射率: 115.42 cm^3
• 极化性: 38.002518 Å^3
• 极化表面积: 100.66 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: -0.48
• LOG S: -2.89
• 极化表面积: 100.66 Å^2
• 可自由旋转的化学键: 3