3-[2-(pyrrolidin-1-yl)ethyl]-1-(quinolin-7-yl)urea

• ChemBase编号: 522258
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(Nc1cc2ncccc2cc1)NCCN1CCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nccc2)NCCN1CCCC1
• InChI: InChI=1S/C16H20N4O/c21-16(18-8-11-20-9-1-2-10-20)19-14-6-5-13-4-3-7-17-15(13)12-14/h3-7,12H,1-2,8-11H2,(H2,18,19,21)
• InChIKey: JGYKJKSGTBYDNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(pyrrolidin-1-yl)ethyl]-1-(quinolin-7-yl)urea
• IUPAC传统名: 3-[2-(pyrrolidin-1-yl)ethyl]-1-(quinolin-7-yl)urea
• 别名: N-(2-pyrrolidin-1-ylethyl)-N'-quinolin-7-ylurea

理论计算性质

JChem

• Acid pKa: 13.299691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.214364
• LogD (pH = 7.4): 0.54915637
• Log P: 1.6831833
• 摩尔折射率: 83.9758 cm^3
• 极化性: 32.9776 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.25
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4