1-(2-methoxyethyl)-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 399173
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(Nc1c(c(N2CCCC2)ccc1)C)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1C)N1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O2/c1-17-19(6-5-7-20(17)24-12-3-4-13-24)23-21(26)25(14-15-27-2)16-18-8-10-22-11-9-18/h5-11H,3-4,12-16H2,1-2H3,(H,23,26)
• InChIKey: RLHJAUDZKSLRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-(2-methoxyethyl)-3-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-1-(pyridin-4-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.451789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6474752
• LogD (pH = 7.4): 2.8094964
• Log P: 2.8118508
• 摩尔折射率: 109.9011 cm^3
• 极化性: 40.79251 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.26
• LOG S: -2.52
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7