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

• ChemBase编号: 661040
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(C(c1ccccn1)C)C)CC
• InChI: InChI=1S/C20H26N6O/c1-5-25(6-2)13-16-11-22-19-17(12-23-26(19)14-16)20(27)24(4)15(3)18-9-7-8-10-21-18/h7-12,14-15H,5-6,13H2,1-4H3
• InChIKey: HOAKFTJNOTZPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-methyl-N-[1-(pyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-methyl-N-(1-pyridin-2-ylethyl)pyrazolo[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): -1.0761065
• LogD (pH = 7.4): 0.698659
• Log P: 1.7630146
• 摩尔折射率: 117.1127 cm^3
• 极化性: 40.176468 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: -0.78
• LOG S: -1.22
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 7