1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-{2-methylimidazo[1,2-a]pyridin-5-yl}urea

• ChemBase编号: 706432
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n12c(NC(=O)NCCNc3nc(nc(c3)C)CCCC)cccc1nc(c2)C
• Canonical SMILES: CCCCc1nc(NCCNC(=O)Nc2cccc3n2cc(n3)C)cc(n1)C
• InChI: InChI=1S/C20H27N7O/c1-4-5-7-16-23-14(2)12-17(25-16)21-10-11-22-20(28)26-19-9-6-8-18-24-15(3)13-27(18)19/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3,(H,21,23,25)(H2,22,26,28)
• InChIKey: LUHUDCVSJBTWHW-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-{2-methylimidazo[1,2-a]pyridin-5-yl}urea
• IUPAC传统名: 1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-{2-methylimidazo[1,2-a]pyridin-5-yl}urea
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-N'-(2-methylimidazo[1,2-a]pyridin-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.6003895
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3970551
• LogD (pH = 7.4): 2.5032353
• Log P: 2.661815
• 摩尔折射率: 112.523 cm^3
• 极化性: 40.91296 Å^3
• 极化表面积: 96.24 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: 3.13
• LOG S: -4.65
• 极化表面积: 96.24 Å^2
• 可自由旋转的化学键: 8