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

• ChemBase编号: 503023
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(O)(CCC1)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)(O)CC)CC
• InChI: InChI=1S/C19H29N5O2/c1-4-19(26)8-7-9-23(14-19)18(25)16-11-21-24-13-15(10-20-17(16)24)12-22(5-2)6-3/h10-11,13,26H,4-9,12,14H2,1-3H3
• InChIKey: GYUGDHISLULNFR-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}-3-ethylpiperidin-3-ol
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-ethylpiperidin-3-ol
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-3-ethylpiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.400006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6400648
• LogD (pH = 7.4): 0.12036223
• Log P: 1.1845393
• 摩尔折射率: 113.351 cm^3
• 极化性: 38.75141 Å^3
• 极化表面积: 73.97 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: -0.91
• LOG S: -2.35
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6