2-methyl-4-{3-[4-(piperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine

• ChemBase编号: 503910
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(N2CCNCC2)CC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)N1CCNCC1
• InChI: InChI=1S/C20H27N5/c1-16-22-8-5-20(23-16)17-3-2-4-19(15-17)24-11-6-18(7-12-24)25-13-9-21-10-14-25/h2-5,8,15,18,21H,6-7,9-14H2,1H3
• InChIKey: AYJQMZOGKKKQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(piperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine
• IUPAC传统名: 2-methyl-4-{3-[4-(piperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine
• 别名: 2-methyl-4-[3-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.307372
• LogD (pH = 7.4): 0.16014898
• Log P: 2.2547436
• 摩尔折射率: 102.746 cm^3
• 极化性: 40.61633 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.48
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3