N-benzyl-5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 556573
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: N1(c2ncccc2C)CCN(Cc2cnc(nc2)NCc2ccccc2)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H26N6/c1-18-6-5-9-23-21(18)28-12-10-27(11-13-28)17-20-15-25-22(26-16-20)24-14-19-7-3-2-4-8-19/h2-9,15-16H,10-14,17H2,1H3,(H,24,25,26)
• InChIKey: LMCNBABBHGOASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-benzyl-5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-benzyl-5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.624554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6943154
• LogD (pH = 7.4): 3.3986926
• Log P: 3.4956157
• 摩尔折射率: 115.7638 cm^3
• 极化性: 42.725273 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.16
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6