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

• ChemBase编号: 830069
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C19H30N6O2/c1-4-23(5-2)12-15-10-20-18-17(11-21-25(18)13-15)19(27)24-8-7-22(3)16(14-24)6-9-26/h10-11,13,16,26H,4-9,12,14H2,1-3H3
• InChIKey: RFPZTNRBVVADOI-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}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-[4-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)-1-methylpiperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.405359
• LogD (pH = 7.4): -1.3138824
• Log P: -0.1172779
• 摩尔折射率: 117.5633 cm^3
• 极化性: 40.280193 Å^3
• 极化表面积: 77.21 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: -2.01
• LOG S: -1.52
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7