6-[(diethylamino)methyl]-N-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 847926
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12c(C(=O)Nc3cc4c(cc3)cccc4)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)cccc2)CC
• InChI: InChI=1S/C22H23N5O/c1-3-26(4-2)14-16-12-23-21-20(13-24-27(21)15-16)22(28)25-19-10-9-17-7-5-6-8-18(17)11-19/h5-13,15H,3-4,14H2,1-2H3,(H,25,28)
• InChIKey: IIYMIVVSBJHMQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.511714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56477714
• LogD (pH = 7.4): 2.3251781
• Log P: 3.3893468
• 摩尔折射率: 123.7972 cm^3
• 极化性: 43.268852 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.74
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6