3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 351058
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)NCCc2nc(nc(c2)O)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCC1=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H21N5O3/c1-12-20-14(11-16(24)21-12)8-9-19-18(26)22-13-4-6-15(7-5-13)23-10-2-3-17(23)25/h4-7,11H,2-3,8-10H2,1H3,(H2,19,22,26)(H,20,21,24)
• InChIKey: FFSQBGQBFYULJZ-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-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.000399
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6244167
• LogD (pH = 7.4): 1.624419
• Log P: 1.6244297
• 摩尔折射率: 97.7415 cm^3
• 极化性: 36.23591 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.63
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 5