4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-methylpiperazin-2-one

• ChemBase编号: 716221
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCN(C(=O)C1)C)CC
• InChI: InChI=1S/C17H24N6O2/c1-4-21(5-2)10-13-8-18-16-14(9-19-23(16)11-13)17(25)22-7-6-20(3)15(24)12-22/h8-9,11H,4-7,10,12H2,1-3H3
• InChIKey: JDSDRSICCDEDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-methylpiperazin-2-one
• 别名: 4-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.4853
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2717524
• LogD (pH = 7.4): -1.5113242
• Log P: -0.4471544
• 摩尔折射率: 106.4165 cm^3
• 极化性: 35.683228 Å^3
• 极化表面积: 74.05 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: 0
• Log P: -2.48
• LOG S: -0.9
• 极化表面积: 74.05 Å^2
• 可自由旋转的化学键: 5