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

• ChemBase编号: 466610
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: C(=O)(N1CCN(Cc2c(C)cccc2)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H23N5O/c1-17-5-2-3-6-19(17)16-26-9-11-27(12-10-26)22(28)20-14-24-21(25-15-20)18-7-4-8-23-13-18/h2-8,13-15H,9-12,16H2,1H3
• InChIKey: NEUFMUWNOMKDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98442
• LogD (pH = 7.4): 2.3310986
• Log P: 2.4661312
• 摩尔折射率: 120.5522 cm^3
• 极化性: 42.127834 Å^3
• 极化表面积: 62.22 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: 1.37
• LOG S: -3.09
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4