1-{4-[2-(pyridin-2-yl)ethyl]phenyl}-3-[2-(pyrrolidin-1-yl)ethyl]urea

• ChemBase编号: 822904
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(Nc1ccc(CCc2ncccc2)cc1)NCCN1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)CCc1ccccn1)NCCN1CCCC1
• InChI: InChI=1S/C20H26N4O/c25-20(22-13-16-24-14-3-4-15-24)23-19-10-7-17(8-11-19)6-9-18-5-1-2-12-21-18/h1-2,5,7-8,10-12H,3-4,6,9,13-16H2,(H2,22,23,25)
• InChIKey: OBTYTRSTONFQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(pyridin-2-yl)ethyl]phenyl}-3-[2-(pyrrolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-{4-[2-(pyridin-2-yl)ethyl]phenyl}-3-[2-(pyrrolidin-1-yl)ethyl]urea
• 别名: N-[4-(2-pyridin-2-ylethyl)phenyl]-N'-(2-pyrrolidin-1-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.890201
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5054046
• LogD (pH = 7.4): 1.5617803
• Log P: 2.7181349
• 摩尔折射率: 101.812 cm^3
• 极化性: 38.577457 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.89
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7