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

• ChemBase编号: 482826
• 分子式: C20H18ClFN4
• 平均质量: 368.8351232
• 单一同位素质量: 368.1204025
• SMILES: N1(CC(c2cc(c3cc(c(cc3)F)Cl)ncc2)CC1)Cc1cncnc1
• Canonical SMILES: Fc1ccc(cc1Cl)c1nccc(c1)C1CCN(C1)Cc1cncnc1
• InChI: InChI=1S/C20H18ClFN4/c21-18-7-16(1-2-19(18)22)20-8-15(3-5-25-20)17-4-6-26(12-17)11-14-9-23-13-24-10-14/h1-3,5,7-10,13,17H,4,6,11-12H2
• InChIKey: DRSIXPYKJLNVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(3-chloro-4-fluorophenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 5-({3-[2-(3-chloro-4-fluorophenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine
• 别名: 5-({3-[2-(3-chloro-4-fluorophenyl)pyridin-4-yl]pyrrolidin-1-yl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5107548
• LogD (pH = 7.4): 2.282417
• Log P: 3.4578564
• 摩尔折射率: 101.0011 cm^3
• 极化性: 39.642662 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.61
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4