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

• ChemBase编号: 626043
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(C(=O)NC(c3ccccc3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(c1ccccc1)C)CC
• InChI: InChI=1S/C20H25N5O/c1-4-24(5-2)13-16-11-21-19-18(12-22-25(19)14-16)20(26)23-15(3)17-9-7-6-8-10-17/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)
• InChIKey: QNFLMYFMIAUKNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.873465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30137917
• LogD (pH = 7.4): 1.4590274
• Log P: 2.5233498
• 摩尔折射率: 114.82 cm^3
• 极化性: 39.23363 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.63
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7