3-[3-(4-methylpiperazin-1-yl)propyl]-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase编号: 828159
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(Nc1cc(/C=C/c2ncccc2)ccc1)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C22H29N5O/c1-26-14-16-27(17-15-26)13-5-12-24-22(28)25-21-8-4-6-19(18-21)9-10-20-7-2-3-11-23-20/h2-4,6-11,18H,5,12-17H2,1H3,(H2,24,25,28)/b10-9+
• InChIKey: MNGYTKMYRXMBDS-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methylpiperazin-1-yl)propyl]-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC传统名: 3-[3-(4-methylpiperazin-1-yl)propyl]-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• 别名: N-[3-(4-methylpiperazin-1-yl)propyl]-N'-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.470205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5417603
• LogD (pH = 7.4): 1.2697101
• Log P: 2.3826404
• 摩尔折射率: 116.2798 cm^3
• 极化性: 43.85904 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.73
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7