1-(2,6-dimethylpyridin-3-yl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 778161
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(Nc1c(nc(cc1)C)C)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc(nc1C)C
• InChI: InChI=1S/C17H28N4O2/c1-13-5-6-16(14(2)19-13)20-17(22)18-11-15-7-9-21(12-15)8-4-10-23-3/h5-6,15H,4,7-12H2,1-3H3,(H2,18,20,22)
• InChIKey: OYPBLNUZMIXNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-3-yl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(2,6-dimethylpyridin-3-yl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea
• 别名: N-(2,6-dimethylpyridin-3-yl)-N'-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.681639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5941503
• LogD (pH = 7.4): -1.8103068
• Log P: 0.24353379
• 摩尔折射率: 92.9987 cm^3
• 极化性: 35.20096 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: 1.73
• LOG S: -3.01
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7