2,5-dimethyl-4-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 416573
• 分子式: C22H36N6O
• 平均质量: 400.56084
• 单一同位素质量: 400.2950598
• SMILES: c1(nc(ncc1C)C)N1CCC(N2CC(C(=O)N3CCN(CC3)C)CCC2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)c1nc(C)ncc1C
• InChI: InChI=1S/C22H36N6O/c1-17-15-23-18(2)24-21(17)26-9-6-20(7-10-26)28-8-4-5-19(16-28)22(29)27-13-11-25(3)12-14-27/h15,19-20H,4-14,16H2,1-3H3
• InChIKey: QWDFJESMQJFSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-{4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(2,5-dimethylpyrimidin-4-yl)-3-[(4-methylpiperazin-1-yl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.9422681
• LogD (pH = 7.4): -0.6442327
• Log P: 1.6280158
• 摩尔折射率: 118.4747 cm^3
• 极化性: 44.745155 Å^3
• 极化表面积: 55.81 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.22
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3