N-cyclopentyl-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanediamide

• ChemBase编号: 415357
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1c(cc(nc1C)CCNC(=O)CCC(=O)NC1CCCC1)O
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H24N4O3/c1-11-18-13(10-16(23)19-11)8-9-17-14(21)6-7-15(22)20-12-4-2-3-5-12/h10,12H,2-9H2,1H3,(H,17,21)(H,20,22)(H,18,19,23)
• InChIKey: ULMMURFRRCBOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]succinamide
• 别名: N-cyclopentyl-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 12.008156
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7761685
• LogD (pH = 7.4): 0.7761711
• Log P: 0.7761817
• 摩尔折射率: 85.7609 cm^3
• 极化性: 32.903748 Å^3
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.21
• 极化表面积: 104.21 Å^2
• 可自由旋转的化学键: 7