3-butyl-1-(4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)urea

• ChemBase编号: 835707
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1c(ncnc1NCCO)c1ccc(NC(=O)NCCCC)cc1
• Canonical SMILES: CCCCNC(=O)Nc1ccc(cc1)c1ncnc(c1)NCCO
• InChI: InChI=1S/C17H23N5O2/c1-2-3-8-19-17(24)22-14-6-4-13(5-7-14)15-11-16(18-9-10-23)21-12-20-15/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,18,20,21)(H2,19,22,24)
• InChIKey: ADHUGZVSRKPVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-(4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)urea
• IUPAC传统名: 3-butyl-1-(4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)urea
• 别名: N-butyl-N'-(4-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}phenyl)urea

理论计算性质

JChem

• Acid pKa: 13.2488985
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.8199624
• LogD (pH = 7.4): 1.9103969
• Log P: 1.9116848
• 摩尔折射率: 96.5961 cm^3
• 极化性: 36.46065 Å^3
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.46
• LOG S: -3.7
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 8