2,4,5-trimethyl-6-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 744870
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCN(CC2CN(CCC2)C)CC1
• Canonical SMILES: CN1CCCC(C1)CN1CCN(CC1)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H31N5/c1-14-15(2)19-16(3)20-18(14)23-10-8-22(9-11-23)13-17-6-5-7-21(4)12-17/h17H,5-13H2,1-4H3
• InChIKey: ZXFBMOKANDFAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-6-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2,4,5-trimethyl-6-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 2,4,5-trimethyl-6-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3197398
• LogD (pH = 7.4): 0.16132273
• Log P: 2.4191437
• 摩尔折射率: 97.9419 cm^3
• 极化性: 36.824394 Å^3
• 极化表面积: 35.5 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: 2.09
• LOG S: -2.5
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3