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

• ChemBase编号: 690975
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(cc(nc1CCCC)C)NCCNC(=O)Nc1cnc(cc1)C
• Canonical SMILES: CCCCc1nc(NCCNC(=O)Nc2ccc(nc2)C)cc(n1)C
• InChI: InChI=1S/C18H26N6O/c1-4-5-6-16-22-14(3)11-17(24-16)19-9-10-20-18(25)23-15-8-7-13(2)21-12-15/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,19,22,24)(H2,20,23,25)
• InChIKey: OYVVNANCBFXNSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450587
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9815968
• LogD (pH = 7.4): 2.3626316
• Log P: 2.4847825
• 摩尔折射率: 101.2344 cm^3
• 极化性: 37.050392 Å^3
• 极化表面积: 91.83 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: 3.27
• LOG S: -4.49
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 8