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

• ChemBase编号: 690282
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n12c(cc(n1)CNC(=O)C1OCCNC1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)C1CNCCO1)C
• InChI: InChI=1S/C16H27N5O2/c1-12(2)10-20-4-5-21-14(11-20)7-13(19-21)8-18-16(22)15-9-17-3-6-23-15/h7,12,15,17H,3-6,8-11H2,1-2H3,(H,18,22)
• InChIKey: UWXXMHPYWZDESX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.266863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.838109
• LogD (pH = 7.4): -1.373342
• Log P: -0.13672468
• 摩尔折射率: 99.5059 cm^3
• 极化性: 34.500336 Å^3
• 极化表面积: 71.42 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: 5
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.69
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5