3-(1-methyl-1H-1,3-benzodiazol-5-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea

• ChemBase编号: 444019
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c2c(n(c1)C)ccc(c2)NC(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncn2C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H23N5O/c1-24-14-22-18-12-16(7-8-19(18)24)23-20(26)21-13-15-5-4-6-17(11-15)25-9-2-3-10-25/h4-8,11-12,14H,2-3,9-10,13H2,1H3,(H2,21,23,26)
• InChIKey: PEMIWPSDNBXEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-1,3-benzodiazol-5-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• IUPAC传统名: 3-(1-methyl-1,3-benzodiazol-5-yl)-1-{[3-(pyrrolidin-1-yl)phenyl]methyl}urea
• 别名: N-(1-methyl-1H-benzimidazol-5-yl)-N'-(3-pyrrolidin-1-ylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 13.003558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4648876
• LogD (pH = 7.4): 2.842132
• Log P: 2.8493354
• 摩尔折射率: 104.8838 cm^3
• 极化性: 39.796432 Å^3
• 极化表面积: 62.19 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: 2
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.72
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4