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

• ChemBase编号: 365750
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c12c(C(=O)NC3CN(CCC3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCCN(C1)C)CC
• InChI: InChI=1S/C18H28N6O/c1-4-23(5-2)11-14-9-19-17-16(10-20-24(17)12-14)18(25)21-15-7-6-8-22(3)13-15/h9-10,12,15H,4-8,11,13H2,1-3H3,(H,21,25)
• InChIKey: OAYUXGKNKGBWAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.880114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.325563
• LogD (pH = 7.4): -0.8156903
• Log P: 0.8665107
• 摩尔折射率: 111.0189 cm^3
• 极化性: 37.808357 Å^3
• 极化表面积: 65.77 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: 1.56
• LOG S: -3.04
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 6