5-(propan-2-yl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 343605
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n12c(nc(cc1NCC1CN(c3ncccc3)CCC1)C(C)C)ccn2
• Canonical SMILES: CC(c1cc(NCC2CCCN(C2)c2ccccn2)n2c(n1)ccn2)C
• InChI: InChI=1S/C20H26N6/c1-15(2)17-12-20(26-19(24-17)8-10-23-26)22-13-16-6-5-11-25(14-16)18-7-3-4-9-21-18/h3-4,7-10,12,15-16,22H,5-6,11,13-14H2,1-2H3
• InChIKey: WNIXKYZVGCKRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-[(1-pyridin-2-ylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.503983
• LogD (pH = 7.4): 3.342687
• Log P: 3.386803
• 摩尔折射率: 115.839 cm^3
• 极化性: 39.12319 Å^3
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.66
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5