1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-(1-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 785219
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(cn(nc1)C)NC(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)Nc2cnn(c2)C)cc(n1)C
• InChI: InChI=1S/C16H25N7O/c1-4-5-6-14-20-12(2)9-15(22-14)17-7-8-18-16(24)21-13-10-19-23(3)11-13/h9-11H,4-8H2,1-3H3,(H,17,20,22)(H2,18,21,24)
• InChIKey: RBPPTXPOZSVXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-(1-methyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-(1-methylpyrazol-4-yl)urea
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-N'-(1-methyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.412908
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.47181854
• LogD (pH = 7.4): 1.7399951
• Log P: 1.8605486
• 摩尔折射率: 107.7032 cm^3
• 极化性: 34.776157 Å^3
• 极化表面积: 96.76 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: 3
• Log P: 2.16
• LOG S: -3.46
• 极化表面积: 96.76 Å^2
• 可自由旋转的化学键: 8