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

• ChemBase编号: 782877
• 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(CCc1ncccc1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(CCc1ccccn1)C)CC
• InChI: InChI=1S/C20H26N6O/c1-4-25(5-2)14-16-12-22-19-18(13-23-26(19)15-16)20(27)24(3)11-9-17-8-6-7-10-21-17/h6-8,10,12-13,15H,4-5,9,11,14H2,1-3H3
• InChIKey: FJCCESNYBCOMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-methyl-N-(2-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): -1.4373204
• LogD (pH = 7.4): 0.36649427
• Log P: 1.4312631
• 摩尔折射率: 117.3182 cm^3
• 极化性: 40.178383 Å^3
• 极化表面积: 66.63 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: 0
• Log P: -0.71
• LOG S: -1.28
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 8