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

• ChemBase编号: 345650
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCC(OC)(C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCC(OC)(C)C)CC
• InChI: InChI=1S/C17H27N5O2/c1-6-21(7-2)10-13-8-18-15-14(9-20-22(15)11-13)16(23)19-12-17(3,4)24-5/h8-9,11H,6-7,10,12H2,1-5H3,(H,19,23)
• InChIKey: VKMJFKGYTLJNKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.752466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7922629
• LogD (pH = 7.4): -0.0318586
• Log P: 1.0324779
• 摩尔折射率: 105.8891 cm^3
• 极化性: 35.870148 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.02
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 8