1-(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)propan-1-ol

• ChemBase编号: 348752
• 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)N1CCC(CC1)C(O)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)C(CC)O)CC
• InChI: InChI=1S/C20H31N5O2/c1-4-18(26)16-7-9-24(10-8-16)20(27)17-12-22-25-14-15(11-21-19(17)25)13-23(5-2)6-3/h11-12,14,16,18,26H,4-10,13H2,1-3H3
• InChIKey: QFFLZNOTUVDBBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)propan-1-ol
• IUPAC传统名: 1-(1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)propan-1-ol
• 别名: 1-[1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidin-4-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.955719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5008686
• LogD (pH = 7.4): 0.25955853
• Log P: 1.3237355
• 摩尔折射率: 118.1704 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.63
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7