3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1-(quinolin-6-yl)urea

• ChemBase编号: 598653
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(N2CCN(CC2)CCNC(=O)Nc2cc3c(nccc3)cc2)ncccn1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cccn2)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H23N7O/c28-20(25-17-4-5-18-16(15-17)3-1-6-21-18)24-9-10-26-11-13-27(14-12-26)19-22-7-2-8-23-19/h1-8,15H,9-14H2,(H2,24,25,28)
• InChIKey: JABWXTUWTXFODV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1-(quinolin-6-yl)urea
• IUPAC传统名: 3-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1-(quinolin-6-yl)urea
• 别名: N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-N'-quinolin-6-ylurea

理论计算性质

JChem

• Acid pKa: 13.570349
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7237796
• LogD (pH = 7.4): 1.7220601
• Log P: 1.7709013
• 摩尔折射率: 109.5937 cm^3
• 极化性: 41.906124 Å^3
• 极化表面积: 86.28 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: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5