2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase编号: 388513
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N1CCn2c(C1CC)ccc2
• InChI: InChI=1S/C18H21N5O2/c1-2-15-16-4-3-6-21(16)7-8-22(15)18(25)14-10-17-19-11-13(5-9-24)12-23(17)20-14/h3-4,6,10-12,15,24H,2,5,7-9H2,1H3
• InChIKey: LFTRJMOPIYZTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC传统名: 2-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-{2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol

理论计算性质

JChem

• 极化性: 35.253254 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.736668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5737333
• LogD (pH = 7.4): 1.5737337
• Log P: 1.5737337
• 摩尔折射率: 104.9637 cm^3

Provided by Chembridge

• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.21