(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methanamine

• ChemBase编号: 845129
• 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(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H28N6O/c1-3-22(4-2)11-15-9-20-17-16(10-21-24(17)13-15)18(25)23-7-5-6-14(8-19)12-23/h9-10,13-14H,3-8,11-12,19H2,1-2H3
• InChIKey: QFDSPWFLZYZHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methanamine
• IUPAC传统名: (1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)methanamine
• 别名: N-[(3-{[3-(aminomethyl)piperidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.5146008
• LogD (pH = 7.4): -3.0409694
• Log P: 0.319313
• 摩尔折射率: 110.7863 cm^3
• 极化性: 37.808327 Å^3
• 极化表面积: 79.76 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: 5
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.68
• 极化表面积: 79.76 Å^2
• 可自由旋转的化学键: 6