5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrrolidin-2-one

• ChemBase编号: 859750
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(nc(cc(n1)C)NCC1NC(=O)CC1)c1c(O)cccc1
• Canonical SMILES: O=C1CCC(N1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H18N4O2/c1-10-8-14(17-9-11-6-7-15(22)19-11)20-16(18-10)12-4-2-3-5-13(12)21/h2-5,8,11,21H,6-7,9H2,1H3,(H,19,22)(H,17,18,20)
• InChIKey: HJCBMZLRGSQSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrrolidin-2-one
• IUPAC传统名: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrrolidin-2-one
• 别名: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 7.3577247
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4590526
• LogD (pH = 7.4): 1.451783
• Log P: 1.6355311
• 摩尔折射率: 95.1722 cm^3
• 极化性: 32.009007 Å^3
• 极化表面积: 87.14 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: 4
• 质子供体: 3
• Log P: 0.48
• LOG S: -1.9
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4