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

• ChemBase编号: 687919
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCc1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C22H26N6O/c1-3-27(4-2)14-16-11-25-21-19(13-26-28(21)15-16)22(29)23-10-9-17-12-24-20-8-6-5-7-18(17)20/h5-8,11-13,15,24H,3-4,9-10,14H2,1-2H3,(H,23,29)
• InChIKey: YTPHEMGVEAUWKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.786915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3305429
• LogD (pH = 7.4): 1.4298615
• Log P: 2.494198
• 摩尔折射率: 126.2427 cm^3
• 极化性: 44.44677 Å^3
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -5.6
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 8