N-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxyacetamide

• ChemBase编号: 575318
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(ncc(CN2CC(CNC(=O)CO)CC2)cn1)C1CCCCC1
• Canonical SMILES: OCC(=O)NCC1CCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O2/c23-13-17(24)19-8-14-6-7-22(11-14)12-15-9-20-18(21-10-15)16-4-2-1-3-5-16/h9-10,14,16,23H,1-8,11-13H2,(H,19,24)
• InChIKey: RIFOJUBTYXTTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxyacetamide
• IUPAC传统名: N-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxyacetamide
• 别名: N-({1-[(2-cyclohexylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.6032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5582243
• LogD (pH = 7.4): 0.20140134
• Log P: 0.8251854
• 摩尔折射率: 93.7376 cm^3
• 极化性: 36.143333 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.17
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6