N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 620984
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNc2ncccn2)cccn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)c1ncccc1CNc1ncccn1
• InChI: InChI=1S/C21H24N6/c1-17-6-2-3-8-19(17)26-12-14-27(15-13-26)20-18(7-4-9-22-20)16-25-21-23-10-5-11-24-21/h2-11H,12-16H2,1H3,(H,23,24,25)
• InChIKey: FWAGLZRXVSULFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrimidin-2-amine
• 别名: N-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.53969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.976399
• LogD (pH = 7.4): 3.6391613
• Log P: 3.662263
• 摩尔折射率: 111.6497 cm^3
• 极化性: 40.491814 Å^3
• 极化表面积: 57.18 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.66
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5