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

• ChemBase编号: 329749
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: N1(CC(c2cc(ncc2)c2ccncc2)CC1)Cc1cncnc1
• Canonical SMILES: c1ncc(cn1)CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C19H19N5/c1-5-20-6-2-16(1)19-9-17(3-7-23-19)18-4-8-24(13-18)12-15-10-21-14-22-11-15/h1-3,5-7,9-11,14,18H,4,8,12-13H2
• InChIKey: LTFQQHZYVDCJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 5-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• 别名: 4-[1-(pyrimidin-5-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): -1.4617957
• LogD (pH = 7.4): 0.32196215
• Log P: 1.4934373
• 摩尔折射率: 93.823 cm^3
• 极化性: 37.25027 Å^3
• 极化表面积: 54.8 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: 0.93
• LOG S: -1.3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4