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

• ChemBase编号: 554775
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H35N5/c1-5-6-19-15-20(22-17(3)21-19)25-9-7-18(8-10-25)16(2)24-13-11-23(4)12-14-24/h15-16,18H,5-14H2,1-4H3
• InChIKey: GUWSMJNAYFSAJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.399168
• LogD (pH = 7.4): 1.1573735
• Log P: 3.3537228
• 摩尔折射率: 106.6462 cm^3
• 极化性: 40.58967 Å^3
• 极化表面积: 35.5 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: 2.69
• LOG S: -3.0
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5