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

• ChemBase编号: 753513
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12c(onc2C)nc(cc1C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cc(C)nc2c1c(C)no2)C
• InChI: InChI=1S/C20H26N6O2/c1-12(2)10-25-5-6-26-16(11-25)8-15(23-26)9-21-19(27)17-7-13(3)22-20-18(17)14(4)24-28-20/h7-8,12H,5-6,9-11H2,1-4H3,(H,21,27)
• InChIKey: HYQRGQRTYYTSJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.773041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4962271
• LogD (pH = 7.4): 0.2720691
• Log P: 1.0114967
• 摩尔折射率: 117.9707 cm^3
• 极化性: 40.50107 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.91
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5