{[3-(3,4-dimethylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine

• ChemBase编号: 762286
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(N(CC1)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCN(C(C1)C)C)CC
• InChI: InChI=1S/C18H28N6O/c1-5-22(6-2)12-15-9-19-17-16(10-20-24(17)13-15)18(25)23-8-7-21(4)14(3)11-23/h9-10,13-14H,5-8,11-12H2,1-4H3
• InChIKey: UYHUZSNTRDEHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• IUPAC传统名: {[3-(3,4-dimethylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}diethylamine
• 别名: ({3-[(3,4-dimethylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5344076
• LogD (pH = 7.4): -0.36208338
• Log P: 0.8696723
• 摩尔折射率: 111.1542 cm^3
• 极化性: 37.808323 Å^3
• 极化表面积: 56.98 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: -1.0
• LOG S: -2.17
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 5