4,6-dimethyl-2-{4-[4-(pyridin-3-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 488886
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: c1(N2CCC(N3CCN(CC3)c3cnccc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H28N6/c1-16-14-17(2)23-20(22-16)26-8-5-18(6-9-26)24-10-12-25(13-11-24)19-4-3-7-21-15-19/h3-4,7,14-15,18H,5-6,8-13H2,1-2H3
• InChIKey: IPRCALFGDUEXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[4-(pyridin-3-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-{4-[4-(pyridin-3-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 4,6-dimethyl-2-[4-(4-pyridin-3-ylpiperazin-1-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.97760075
• LogD (pH = 7.4): 0.9937241
• Log P: 1.6466792
• 摩尔折射率: 106.1227 cm^3
• 极化性: 39.684677 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.32
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3