2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 651956
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n2c(nc1C)cccc2)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)12-24-8-9-26-17(13-24)10-16(23-26)11-21-20(27)19-15(3)22-18-6-4-5-7-25(18)19/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,21,27)
• InChIKey: FSTOLCPCDHCPIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.816107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5226163
• LogD (pH = 7.4): 0.31285906
• Log P: 1.0532182
• 摩尔折射率: 117.5697 cm^3
• 极化性: 39.740177 Å^3
• 极化表面积: 67.46 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5