1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea

• ChemBase编号: 376771
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c12n(cnn2)cccc1NC(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)Nc2cccn3c2nnc3)cc(n1)C
• InChI: InChI=1S/C18H24N8O/c1-3-4-7-15-22-13(2)11-16(24-15)19-8-9-20-18(27)23-14-6-5-10-26-12-21-25-17(14)26/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,19,22,24)(H2,20,23,27)
• InChIKey: QGNPJIRQIIAKTK-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-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.087936
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.022243105
• LogD (pH = 7.4): 1.2538598
• Log P: 1.3745675
• 摩尔折射率: 108.8944 cm^3
• 极化性: 38.29036 Å^3
• 极化表面积: 109.13 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: 5
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.8
• 极化表面积: 109.13 Å^2
• 可自由旋转的化学键: 8