N-(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 566777
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(NC(=O)C)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(C1)NC(=O)C)CC
• InChI: InChI=1S/C18H26N6O2/c1-4-22(5-2)10-14-8-19-17-16(9-20-24(17)11-14)18(26)23-7-6-15(12-23)21-13(3)25/h8-9,11,15H,4-7,10,12H2,1-3H3,(H,21,25)
• InChIKey: NGZBNYXJEUXEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}pyrrolidin-3-yl)acetamide
• 别名: N-[1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.802843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2485619
• LogD (pH = 7.4): -1.4881346
• Log P: -0.42395762
• 摩尔折射率: 110.6455 cm^3
• 极化性: 37.517933 Å^3
• 极化表面积: 82.84 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: -2.58
• LOG S: -0.92
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 6