4-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine

• ChemBase编号: 444688
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c12c(cnn1cccn2)CN1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: n1ccc(cc1)c1nccc(c1)C1CCN(C1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C21H20N6/c1-6-24-21-19(13-25-27(21)10-1)15-26-11-5-18(14-26)17-4-9-23-20(12-17)16-2-7-22-8-3-16/h1-4,6-10,12-13,18H,5,11,14-15H2
• InChIKey: PBFFSMBCHOGBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine
• 别名: 4-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidin-3-yl]-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0233371
• LogD (pH = 7.4): 0.699906
• Log P: 2.0966744
• 摩尔折射率: 114.8743 cm^3
• 极化性: 41.08501 Å^3
• 极化表面积: 59.21 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: 2.21
• LOG S: -2.68
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4