1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 760920
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c12n(cc(cn1)CN1CCN(Cc3cc(ccc3)C)CC1)ccn2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cnc2n(c1)ccn2
• InChI: InChI=1S/C19H23N5/c1-16-3-2-4-17(11-16)13-22-7-9-23(10-8-22)14-18-12-21-19-20-5-6-24(19)15-18/h2-6,11-12,15H,7-10,13-14H2,1H3
• InChIKey: RVPGYPCMTIVSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-{imidazo[1,2-a]pyrimidin-6-ylmethyl}-4-[(3-methylphenyl)methyl]piperazine
• 别名: 6-{[4-(3-methylbenzyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74516404
• LogD (pH = 7.4): 1.0311855
• Log P: 1.8337058
• 摩尔折射率: 99.0362 cm^3
• 极化性: 37.14959 Å^3
• 极化表面积: 36.67 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: 2.63
• LOG S: -2.78
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4