6-[(diethylamino)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 331738
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC1(CCN(CC1)C)O
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC1(O)CCN(CC1)C)CC
• InChI: InChI=1S/C19H30N6O2/c1-4-24(5-2)12-15-10-20-17-16(11-22-25(17)13-15)18(26)21-14-19(27)6-8-23(3)9-7-19/h10-11,13,27H,4-9,12,14H2,1-3H3,(H,21,26)
• InChIKey: UKSCPHWNMPOTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.740699
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.075307
• LogD (pH = 7.4): -2.5675793
• Log P: -0.3572255
• 摩尔折射率: 117.4216 cm^3
• 极化性: 40.280228 Å^3
• 极化表面积: 86.0 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: 2
• Log P: 0.47
• LOG S: -2.33
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7