4-{1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}-2-(pyridin-4-yl)pyridine

• ChemBase编号: 462299
• 分子式: C22H24N4
• 平均质量: 344.45276
• 单一同位素质量: 344.20009679
• SMILES: N1(CC(c2cc(ncc2)c2ccncc2)CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C22H24N4/c1-2-17-3-4-21(25-14-17)16-26-12-8-20(15-26)19-7-11-24-22(13-19)18-5-9-23-10-6-18/h3-7,9-11,13-14,20H,2,8,12,15-16H2,1H3
• InChIKey: KVBLYPBQAPGCSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49568886
• LogD (pH = 7.4): 2.3079777
• Log P: 3.238737
• 摩尔折射率: 104.1218 cm^3
• 极化性: 41.791756 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.89
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5