6-[(diethylamino)methyl]-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 769413
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1cc(C)cc(n1)C)C)CC
• InChI: InChI=1S/C21H28N6O/c1-6-26(7-2)12-17-10-22-20-19(11-23-27(20)13-17)21(28)25(5)14-18-9-15(3)8-16(4)24-18/h8-11,13H,6-7,12,14H2,1-5H3
• InChIKey: AWILICRZSVIPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3425578
• LogD (pH = 7.4): 0.7678416
• Log P: 1.8390418
• 摩尔折射率: 122.2515 cm^3
• 极化性: 41.863434 Å^3
• 极化表面积: 66.63 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: 0
• Log P: -0.21
• LOG S: -1.8
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7