3-ethyl-1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)urea

• ChemBase编号: 777220
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)NCC)cccn1
• Canonical SMILES: CCNC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C20H27N5O2/c1-3-21-20(26)23-15-16-7-6-10-22-19(16)25-13-11-24(12-14-25)17-8-4-5-9-18(17)27-2/h4-10H,3,11-15H2,1-2H3,(H2,21,23,26)
• InChIKey: NGOPXNRFOJUOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)urea
• IUPAC传统名: 3-ethyl-1-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)urea
• 别名: N-ethyl-N'-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 14.676336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5504693
• LogD (pH = 7.4): 2.2071905
• Log P: 2.2301967
• 摩尔折射率: 107.8942 cm^3
• 极化性: 40.169064 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -5.25
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4