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

• ChemBase编号: 481023
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)N(CC)CC)cccn1
• Canonical SMILES: CCN(C(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1)CC
• InChI: InChI=1S/C20H28N6O/c1-3-24(4-2)20(27)23-16-17-8-7-11-22-19(17)26-14-12-25(13-15-26)18-9-5-6-10-21-18/h5-11H,3-4,12-16H2,1-2H3,(H,23,27)
• InChIKey: QNTYEHZQLIEOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-diethyl-1-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)urea
• IUPAC传统名: 3,3-diethyl-1-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)urea
• 别名: N,N-diethyl-N'-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.852539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7985326
• LogD (pH = 7.4): 2.2801964
• Log P: 2.3451371
• 摩尔折射率: 109.2329 cm^3
• 极化性: 40.43266 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 1.6
• LOG S: -3.25
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6