3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 503247
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCc1nc(cc(n1)C)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H27N5O2/c1-14-12-15(2)23-19(22-14)13-21-20(26)24-16-4-6-17(7-5-16)27-18-8-10-25(3)11-9-18/h4-7,12,18H,8-11,13H2,1-3H3,(H2,21,24,26)
• InChIKey: GYHSKMIZEBCLEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.139491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1992905
• LogD (pH = 7.4): 0.57019234
• Log P: 1.7736886
• 摩尔折射率: 106.3793 cm^3
• 极化性: 40.19803 Å^3
• 极化表面积: 79.38 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.53
• 极化表面积: 79.38 Å^2