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

• ChemBase编号: 445936
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12c(cc(n1)CNC(=O)c1cnc(nc1)C1CC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cnc(nc1)C1CC1)C
• InChI: InChI=1S/C19H26N6O/c1-13(2)11-24-5-6-25-17(12-24)7-16(23-25)10-22-19(26)15-8-20-18(21-9-15)14-3-4-14/h7-9,13-14H,3-6,10-12H2,1-2H3,(H,22,26)
• InChIKey: UULIQPJMCJTPDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1511815
• LogD (pH = 7.4): 0.62923616
• Log P: 1.368834
• 摩尔折射率: 111.9102 cm^3
• 极化性: 37.9501 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.23
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6