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

• ChemBase编号: 450588
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12c(C(=O)NC3CCN(C(=O)C)CC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCN(CC1)C(=O)C)CC
• InChI: InChI=1S/C19H28N6O2/c1-4-23(5-2)12-15-10-20-18-17(11-21-25(18)13-15)19(27)22-16-6-8-24(9-7-16)14(3)26/h10-11,13,16H,4-9,12H2,1-3H3,(H,22,27)
• InChIKey: XYVXCKSTHRTJJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1887326
• LogD (pH = 7.4): -1.4283267
• Log P: -0.36399788
• 摩尔折射率: 115.5109 cm^3
• 极化性: 39.35365 Å^3
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.7
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 6