2,4-dimethoxy-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 658048
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(N2CCN(Cc3ncccc3)CC2)cc(nc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C16H21N5O2/c1-22-15-11-14(18-16(19-15)23-2)21-9-7-20(8-10-21)12-13-5-3-4-6-17-13/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: GXMVWQWIDDTXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethoxy-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 2,4-dimethoxy-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine
• 别名: 2,4-dimethoxy-6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4752731
• LogD (pH = 7.4): 2.1258385
• Log P: 2.14553
• 摩尔折射率: 88.6339 cm^3
• 极化性: 33.430477 Å^3
• 极化表面积: 63.61 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: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -0.89
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 5