3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[2-(pyridin-2-ylmethoxy)phenyl]urea

• ChemBase编号: 655721
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(Nc1c(OCc2ncccc2)cccc1)NCCC1N(CCC1)C
• Canonical SMILES: O=C(Nc1ccccc1OCc1ccccn1)NCCC1CCCN1C
• InChI: InChI=1S/C20H26N4O2/c1-24-14-6-8-17(24)11-13-22-20(25)23-18-9-2-3-10-19(18)26-15-16-7-4-5-12-21-16/h2-5,7,9-10,12,17H,6,8,11,13-15H2,1H3,(H2,22,23,25)
• InChIKey: WFOJAJHAHJIPCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[2-(pyridin-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[2-(pyridin-2-ylmethoxy)phenyl]urea
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N'-[2-(pyridin-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.983989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.259197
• LogD (pH = 7.4): 0.17346759
• Log P: 2.075857
• 摩尔折射率: 102.9868 cm^3
• 极化性: 39.399643 Å^3
• 极化表面积: 66.49 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: 1.96
• LOG S: -2.16
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7