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

• ChemBase编号: 789488
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cn2c(n1)cccc2C)N(C)C
• InChI: InChI=1S/C19H23N7O2/c1-13-5-4-6-17-21-16(12-25(13)17)18(27)20-10-14-9-15-11-24(19(28)23(2)3)7-8-26(15)22-14/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,20,27)
• InChIKey: KNWJLPPJYHLWTL-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}-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,N-dimethyl-2-({[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.47546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32144603
• LogD (pH = 7.4): -0.31640834
• Log P: -0.3163436
• 摩尔折射率: 116.8755 cm^3
• 极化性: 38.845066 Å^3
• 极化表面积: 87.77 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.37
• 极化表面积: 87.77 Å^2
• 可自由旋转的化学键: 3