1-(2-chloropyridin-3-yl)-3-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea

• ChemBase编号: 716345
• 分子式: C14H18ClN5O
• 平均质量: 307.77862
• 单一同位素质量: 307.1199879
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1c(nccc1)Cl)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C14H18ClN5O/c1-3-5-11(13-17-8-9-20(13)2)19-14(21)18-10-6-4-7-16-12(10)15/h4,6-9,11H,3,5H2,1-2H3,(H2,18,19,21)
• InChIKey: VPKXJEAJAPMLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridin-3-yl)-3-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea
• IUPAC传统名: 1-(2-chloropyridin-3-yl)-3-[1-(1-methylimidazol-2-yl)butyl]urea
• 别名: N-(2-chloropyridin-3-yl)-N'-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 11.333004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6368994
• LogD (pH = 7.4): 2.1312454
• Log P: 2.146337
• 摩尔折射率: 83.6136 cm^3
• 极化性: 31.119987 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.09
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5