5-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 663355
• 分子式: C20H26ClN5
• 平均质量: 371.90694
• 单一同位素质量: 371.18767354
• SMILES: c1(ncc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cn1)N1CCCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H26ClN5/c21-19-5-3-17(4-6-19)15-24-9-11-25(12-10-24)16-18-13-22-20(23-14-18)26-7-1-2-8-26/h3-6,13-14H,1-2,7-12,15-16H2
• InChIKey: NWLCHAYKBCKQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-({4-[(4-chlorophenyl)methyl]piperazin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{[4-(4-chlorobenzyl)-1-piperazinyl]methyl}-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5964745
• LogD (pH = 7.4): 3.1214807
• Log P: 3.359397
• 摩尔折射率: 108.6481 cm^3
• 极化性: 41.137596 Å^3
• 极化表面积: 35.5 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: 2.34
• LOG S: -2.9
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5