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

• ChemBase编号: 424122
• 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(NCC1)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCNC(C1)CC)CC
• InChI: InChI=1S/C18H28N6O/c1-4-15-13-23(8-7-19-15)18(25)16-10-21-24-12-14(9-20-17(16)24)11-22(5-2)6-3/h9-10,12,15,19H,4-8,11,13H2,1-3H3
• InChIKey: AUVPKXIMRFQCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[3-(3-ethylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• IUPAC传统名: diethyl({[3-(3-ethylpiperazine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl})amine
• 别名: N-ethyl-N-({3-[(3-ethylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2753763
• LogD (pH = 7.4): -0.78093886
• Log P: 1.0091468
• 摩尔折射率: 110.3835 cm^3
• 极化性: 37.808323 Å^3
• 极化表面积: 65.77 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: -0.96
• LOG S: -2.2
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 6