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

• ChemBase编号: 687656
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)NCC=C)cccn1
• Canonical SMILES: C=CCNC(=O)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H24N6O/c1-2-8-22-19(26)23-15-16-6-5-10-21-18(16)25-13-11-24(12-14-25)17-7-3-4-9-20-17/h2-7,9-10H,1,8,11-15H2,(H2,22,23,26)
• InChIKey: FGOMPMCHWFDDRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.601679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59248996
• LogD (pH = 7.4): 2.0741541
• Log P: 2.139095
• 摩尔折射率: 104.0017 cm^3
• 极化性: 38.34986 Å^3
• 极化表面积: 73.39 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: 1.6
• LOG S: -5.2
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6