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

• ChemBase编号: 859686
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C20H31N5O2/c1-3-23(4-2)13-17-11-21-19-18(12-22-25(19)15-17)20(27)24-9-5-7-16(14-24)8-6-10-26/h11-12,15-16,26H,3-10,13-14H2,1-2H3
• InChIKey: NQUASHRXYSBYAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5508287
• LogD (pH = 7.4): 0.20959845
• Log P: 1.2737753
• 摩尔折射率: 118.4296 cm^3
• 极化性: 40.589798 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.5
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 8