2-methyl-4-propyl-6-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 677229
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2CCN(c3ncccc3)CC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C22H32N6/c1-3-6-19-17-22(25-18(2)24-19)27-11-8-20(9-12-27)26-13-15-28(16-14-26)21-7-4-5-10-23-21/h4-5,7,10,17,20H,3,6,8-9,11-16H2,1-2H3
• InChIKey: SZTLKHPZZIBRTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-propyl-6-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-propyl-6-{4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-methyl-4-propyl-6-[4-(4-pyridin-2-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): 0.04289229
• LogD (pH = 7.4): 3.1227603
• Log P: 3.9038162
• 摩尔折射率: 116.0645 cm^3
• 极化性: 43.367043 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.51
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5