1-[(6-hydroxypyrimidin-4-yl)methyl]-3-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase编号: 531128
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(N1CCC(CC1)C)c1cc(NC(=O)NCc2cc(ncn2)O)ccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cccc(c1)NC(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C19H23N5O3/c1-13-5-7-24(8-6-13)18(26)14-3-2-4-15(9-14)23-19(27)20-11-16-10-17(25)22-12-21-16/h2-4,9-10,12-13H,5-8,11H2,1H3,(H2,20,23,27)(H,21,22,25)
• InChIKey: WDXDMXNIXJJURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-hydroxypyrimidin-4-yl)methyl]-3-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• IUPAC传统名: 1-[(6-hydroxypyrimidin-4-yl)methyl]-3-[3-(4-methylpiperidine-1-carbonyl)phenyl]urea
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-N'-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.669335
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7097893
• LogD (pH = 7.4): 1.7097682
• Log P: 1.7097912
• 摩尔折射率: 103.1059 cm^3
• 极化性: 37.943295 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.39
• LOG S: -2.87
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4