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

• ChemBase编号: 712183
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(ncc(c(n1)CC)C)N1CCN(CC2CN(CCC2)C)CC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCN(CC1)CC1CCCN(C1)C
• InChI: InChI=1S/C18H31N5/c1-4-17-15(2)12-19-18(20-17)23-10-8-22(9-11-23)14-16-6-5-7-21(3)13-16/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: KINZHCBVHILPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-2-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-5-methyl-2-{4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl}pyrimidine
• 别名: 4-ethyl-5-methyl-2-{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): -2.0786428
• LogD (pH = 7.4): 0.3957369
• Log P: 2.557976
• 摩尔折射率: 97.5769 cm^3
• 极化性: 36.90537 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.18
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4