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

• ChemBase编号: 542978
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C19H30N6O2/c1-4-22(5-2)14-16-12-20-18-17(13-21-25(18)15-16)19(26)24-8-6-23(7-9-24)10-11-27-3/h12-13,15H,4-11,14H2,1-3H3
• InChIKey: KSKRLEKPXSNDDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.6505723
• LogD (pH = 7.4): -0.738413
• Log P: 0.4061218
• 摩尔折射率: 117.7789 cm^3
• 极化性: 40.351673 Å^3
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.75
• LOG S: -1.75
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 8