2,5,7-trimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 349246
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(nc(c1C(=O)NC1CCN(Cc3ncccc3)CC1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NC1CCN(CC1)Cc1ccccn1)c(n2)C
• InChI: InChI=1S/C21H26N6O/c1-14-12-15(2)27-20(23-14)19(16(3)25-27)21(28)24-17-7-10-26(11-8-17)13-18-6-4-5-9-22-18/h4-6,9,12,17H,7-8,10-11,13H2,1-3H3,(H,24,28)
• InChIKey: UVYRWTROPPBGPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,7-trimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2,5,7-trimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 2,5,7-trimethyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.006251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78252006
• LogD (pH = 7.4): 0.63434184
• Log P: 0.8046693
• 摩尔折射率: 119.466 cm^3
• 极化性: 41.059853 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: 1.53
• LOG S: -1.97
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4