diethyl({[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine

• ChemBase编号: 479160
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC=CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC=CC1)CC
• InChI: InChI=1S/C17H23N5O/c1-3-20(4-2)12-14-10-18-16-15(11-19-22(16)13-14)17(23)21-8-6-5-7-9-21/h5-6,10-11,13H,3-4,7-9,12H2,1-2H3
• InChIKey: PQGXZUSGNAXTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(1,2,3,6-tetrahydropyridine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: {[3-(3,6-dihydro-2H-pyridine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• 别名: N-{[3-(3,6-dihydropyridin-1(2H)-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5742677
• LogD (pH = 7.4): 0.1861604
• Log P: 1.2503296
• 摩尔折射率: 103.7899 cm^3
• 极化性: 34.197617 Å^3
• 极化表面积: 53.74 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: 0
• Log P: -0.64
• LOG S: -2.25
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5