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

• ChemBase编号: 772098
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(N2CCN(Cc3c(nccc3)NC)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1cccnc1NC
• InChI: InChI=1S/C16H22N6O/c1-17-15-13(4-3-6-18-15)12-21-8-10-22(11-9-21)16-19-7-5-14(20-16)23-2/h3-7H,8-12H2,1-2H3,(H,17,18)
• InChIKey: KHSUFTNVUHNLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-methylpyridin-2-amine
• 别名: 3-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.36358956
• LogD (pH = 7.4): 1.601332
• Log P: 1.6945075
• 摩尔折射率: 92.8867 cm^3
• 极化性: 33.881924 Å^3
• 极化表面积: 66.41 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.78
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 5