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

• ChemBase编号: 733429
• 分子式: C20H22N6OS
• 平均质量: 394.49328
• 单一同位素质量: 394.15758035
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1nc2c(s1)cccc2)CC
• InChI: InChI=1S/C20H22N6OS/c1-3-25(4-2)12-14-9-21-19-15(10-23-26(19)13-14)20(27)22-11-18-24-16-7-5-6-8-17(16)28-18/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,27)
• InChIKey: JKABZCGXZGIDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.477062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5046177
• LogD (pH = 7.4): 1.255837
• Log P: 2.320167
• 摩尔折射率: 120.7989 cm^3
• 极化性: 42.688606 Å^3
• 极化表面积: 75.42 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: 3.25
• LOG S: -5.96
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7