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

• ChemBase编号: 588039
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(ncc(CN2CCN(Cc3ncccc3C)CC2)cn1)N1CCCCC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C21H30N6/c1-18-6-5-7-22-20(18)17-26-12-10-25(11-13-26)16-19-14-23-21(24-15-19)27-8-3-2-4-9-27/h5-7,14-15H,2-4,8-13,16-17H2,1H3
• InChIKey: FCTANWWWNDIFQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.972277
• LogD (pH = 7.4): 2.406516
• Log P: 2.5771418
• 摩尔折射率: 110.8064 cm^3
• 极化性: 41.99193 Å^3
• 极化表面积: 48.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -0.66
• 极化表面积: 48.39 Å^2