diethyl({3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase编号: 616428
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCN(CC1)c1ncccn1)CC
• InChI: InChI=1S/C20H26N8O/c1-3-25(4-2)14-16-12-23-18-17(13-24-28(18)15-16)19(29)26-8-10-27(11-9-26)20-21-6-5-7-22-20/h5-7,12-13,15H,3-4,8-11,14H2,1-2H3
• InChIKey: XYUIZOBNGFAUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: diethyl({3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-N-({3-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.7272305
• LogD (pH = 7.4): 0.03528938
• Log P: 1.0994931
• 摩尔折射率: 123.8442 cm^3
• 极化性: 41.561066 Å^3
• 极化表面积: 82.76 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: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.73
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6