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

• ChemBase编号: 818980
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCC(CC(=O)N)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)CC(=O)N)CC
• InChI: InChI=1S/C19H28N6O2/c1-3-23(4-2)12-15-10-21-18-16(11-22-25(18)13-15)19(27)24-7-5-14(6-8-24)9-17(20)26/h10-11,13-14H,3-9,12H2,1-2H3,(H2,20,26)
• InChIKey: KSBGKOMJJYFRFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.704855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.763857
• LogD (pH = 7.4): -1.0034297
• Log P: 0.060747236
• 摩尔折射率: 115.4645 cm^3
• 极化性: 39.35362 Å^3
• 极化表面积: 96.83 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: 5
• 质子供体: 1
• Log P: -2.1
• LOG S: -1.43
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 7