1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

• ChemBase编号: 862938
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(=O)[nH]c2c(o1)cc(NC(=O)NCCNc1nc(nc(c1)C)CCCC)cc2
• Canonical SMILES: CCCCc1nc(NCCNC(=O)Nc2ccc3c(c2)oc(=O)[nH]3)cc(n1)C
• InChI: InChI=1S/C19H24N6O3/c1-3-4-5-16-22-12(2)10-17(25-16)20-8-9-21-18(26)23-13-6-7-14-15(11-13)28-19(27)24-14/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,24,27)(H,20,22,25)(H2,21,23,26)
• InChIKey: FEVKKIKYPDRPTG-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-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea
• IUPAC传统名: 1-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-N'-(2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 9.520669
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.3846524
• LogD (pH = 7.4): 2.6482327
• Log P: 2.7718952
• 摩尔折射率: 109.006 cm^3
• 极化性: 39.207638 Å^3
• 极化表面积: 117.27 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: 4
• Log P: 3.31
• LOG S: -4.83
• 极化表面积: 124.94 Å^2
• 可自由旋转的化学键: 8