2-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol

• ChemBase编号: 625961
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C19H24N6O2/c1-2-23-8-6-20-17(23)15-4-3-7-24(13-15)19(27)16-11-22-25-12-14(5-9-26)10-21-18(16)25/h6,8,10-12,15,26H,2-5,7,9,13H2,1H3
• InChIKey: DFRCIYAYPCZPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-(3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.726029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18585719
• LogD (pH = 7.4): 0.45391345
• Log P: 0.48296484
• 摩尔折射率: 112.8993 cm^3
• 极化性: 37.980297 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.37
• LOG S: -1.17
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 5