5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine

• ChemBase编号: 864296
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(ncc(CN2CCN(c3ncccc3C)CC2)cn1)N1CCCCC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C20H28N6/c1-17-6-5-7-21-19(17)25-12-10-24(11-13-25)16-18-14-22-20(23-15-18)26-8-3-2-4-9-26/h5-7,14-15H,2-4,8-13,16H2,1H3
• InChIKey: BLLSHZNDJICPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-2-(piperidin-1-yl)pyrimidine
• 别名: 5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-2-piperidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4599628
• LogD (pH = 7.4): 3.1606102
• Log P: 3.2567744
• 摩尔折射率: 107.528 cm^3
• 极化性: 39.760452 Å^3
• 极化表面积: 48.39 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: 2.7
• LOG S: -3.07
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4