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

• ChemBase编号: 647667
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cc(nn1C)C)CC
• InChI: InChI=1S/C18H25N7O/c1-5-24(6-2)11-14-8-19-17-16(10-21-25(17)12-14)18(26)20-9-15-7-13(3)22-23(15)4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,20,26)
• InChIKey: HROGYEAQHMSWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.767895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2395759
• LogD (pH = 7.4): -0.47833332
• Log P: 0.5860061
• 摩尔折射率: 123.7736 cm^3
• 极化性: 37.73699 Å^3
• 极化表面积: 80.35 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: 1.42
• LOG S: -3.0
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 7