2,7-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 522969
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC1CN(Cc2ncccc2)CCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H24N6O/c1-14-10-19-23-18(11-15(2)26(19)24-14)20(27)22-17-7-5-9-25(13-17)12-16-6-3-4-8-21-16/h3-4,6,8,10-11,17H,5,7,9,12-13H2,1-2H3,(H,22,27)
• InChIKey: SCSHQVVTVWVNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 2,7-dimethyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.25956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52698135
• LogD (pH = 7.4): 1.4709487
• Log P: 1.5165524
• 摩尔折射率: 114.2817 cm^3
• 极化性: 39.29584 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.34
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4