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

• ChemBase编号: 359371
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC1CNCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC1CNCC1)CC
• InChI: InChI=1S/C17H26N6O/c1-3-22(4-2)11-14-9-19-16-15(10-21-23(16)12-14)17(24)20-8-13-5-6-18-7-13/h9-10,12-13,18H,3-8,11H2,1-2H3,(H,20,24)
• InChIKey: XBAHOHJRSIONNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.797272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.9814377
• LogD (pH = 7.4): -4.1063676
• Log P: -0.03133982
• 摩尔折射率: 106.0632 cm^3
• 极化性: 35.968666 Å^3
• 极化表面积: 74.56 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: 2
• Log P: 0.96
• LOG S: -2.43
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 7