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

• ChemBase编号: 841672
• 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(c3ccncc3)CC2)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C22H32N6/c1-3-4-19-17-22(25-18(2)24-19)28-11-7-21(8-12-28)27-15-13-26(14-16-27)20-5-9-23-10-6-20/h5-6,9-10,17,21H,3-4,7-8,11-16H2,1-2H3
• InChIKey: ZKZGRJPSRNLIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-propyl-6-{4-[4-(pyridin-4-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-propyl-6-{4-[4-(pyridin-4-yl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-methyl-4-propyl-6-[4-(4-pyridin-4-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): -1.4370725
• LogD (pH = 7.4): 1.6306543
• Log P: 3.277441
• 摩尔折射率: 115.751 cm^3
• 极化性: 43.36256 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: 2.91
• LOG S: -3.45
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5