4-methyl-6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 394356
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: n1c(N2CCC(C(N3CCN(CC3)C)C)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)c1cc(C)nc(n1)c1cccnc1)C
• InChI: InChI=1S/C22H32N6/c1-17-15-21(25-22(24-17)20-5-4-8-23-16-20)28-9-6-19(7-10-28)18(2)27-13-11-26(3)12-14-27/h4-5,8,15-16,18-19H,6-7,9-14H2,1-3H3
• InChIKey: FGVLIPWTCPQERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-methyl-6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)pyrimidine
• 别名: 4-methyl-6-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0415132
• LogD (pH = 7.4): 0.7856173
• Log P: 2.8940864
• 摩尔折射率: 126.0481 cm^3
• 极化性: 44.53418 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.55
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4