1-(pyridin-3-ylmethyl)-4-[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane

• ChemBase编号: 454479
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: c1(n2c(nc(c1)c1ccncc1)ccn2)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: n1ccc(cc1)c1nc2ccnn2c(c1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H23N7/c1-3-18(16-24-7-1)17-27-11-2-12-28(14-13-27)22-15-20(19-4-8-23-9-5-19)26-21-6-10-25-29(21)22/h1,3-10,15-16H,2,11-14,17H2
• InChIKey: NUWOEEJYIWNCLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4-diazepane
• 别名: 5-(4-pyridinyl)-7-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.68927896
• LogD (pH = 7.4): 1.0885884
• Log P: 2.0795908
• 摩尔折射率: 123.434 cm^3
• 极化性: 44.13656 Å^3
• 极化表面积: 62.45 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: 0
• Log P: 1.12
• LOG S: -0.66
• 极化表面积: 62.45 Å^2
• 可自由旋转的化学键: 4