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

• ChemBase编号: 313638
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c12nc(nn1c(cc(n2)C)C)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1nn2c(n1)nc(cc2C)C)C
• InChI: InChI=1S/C19H26N8O/c1-12(2)10-25-5-6-26-16(11-25)8-15(23-26)9-20-18(28)17-22-19-21-13(3)7-14(4)27(19)24-17/h7-8,12H,5-6,9-11H2,1-4H3,(H,20,28)
• InChIKey: PRJHRQATDFIVLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9754219
• LogD (pH = 7.4): 0.80498755
• Log P: 1.5445861
• 摩尔折射率: 130.1713 cm^3
• 极化性: 39.770702 Å^3
• 极化表面积: 93.24 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: 0.64
• LOG S: -2.54
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 5