3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 578378
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(cc(nc1C)CCNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1)O
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C20H27N5O3/c1-14-22-16(13-19(26)23-14)7-10-21-20(27)24-15-3-5-17(6-4-15)28-18-8-11-25(2)12-9-18/h3-6,13,18H,7-12H2,1-2H3,(H2,21,24,27)(H,22,23,26)
• InChIKey: MPJMTXSKOBBNTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.009993
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.86168367
• LogD (pH = 7.4): 0.907359
• Log P: 2.1106656
• 摩尔折射率: 108.7816 cm^3
• 极化性: 40.89789 Å^3
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.26
• LOG S: -3.54
• 极化表面积: 99.61 Å^2
• 可自由旋转的化学键: 6