2-(4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 549107
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H27N5O3/c1-3-21(4-2)11-14-9-19-17-16(10-20-23(17)12-14)18(25)22-6-8-26-15(13-22)5-7-24/h9-10,12,15,24H,3-8,11,13H2,1-2H3
• InChIKey: JQFQILMCZUKWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}morpholin-2-yl)ethanol
• 别名: 2-[4-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)morpholin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.887916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.007502
• LogD (pH = 7.4): -1.2470751
• Log P: -0.18289793
• 摩尔折射率: 110.5877 cm^3
• 极化性: 37.6298 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: -2.47
• LOG S: -1.04
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 7