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

• ChemBase编号: 659307
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(Cc1c(C)cccc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1ccccc1C)C)CC
• InChI: InChI=1S/C21H27N5O/c1-5-25(6-2)13-17-11-22-20-19(12-23-26(20)14-17)21(27)24(4)15-18-10-8-7-9-16(18)3/h7-12,14H,5-6,13,15H2,1-4H3
• InChIKey: RFOXFHYEHLAZAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.019268446
• LogD (pH = 7.4): 1.7796956
• Log P: 2.8438723
• 摩尔折射率: 120.3391 cm^3
• 极化性: 40.999077 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.57
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7