1-[(1S)-1-cyclohexylethyl]-3-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]urea

• ChemBase编号: 476597
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1c(=O)[nH]cnc1CNC(=O)N[C@H](C1CCCCC1)C
• Canonical SMILES: O=C(N[C@H](C1CCCCC1)C)NCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C14H22N4O2/c1-10(11-5-3-2-4-6-11)18-14(20)15-8-12-7-13(19)17-9-16-12/h7,9-11H,2-6,8H2,1H3,(H2,15,18,20)(H,16,17,19)/t10-/m0/s1
• InChIKey: ABUYOBPIFBWBPD-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S)-1-cyclohexylethyl]-3-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]urea
• IUPAC传统名: 1-[(1S)-1-cyclohexylethyl]-3-[(6-oxo-1H-pyrimidin-4-yl)methyl]urea
• 别名: N-[(1S)-1-cyclohexylethyl]-N'-[(6-oxo-1,6-dihydropyrimidin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 9.422291
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.73024243
• LogD (pH = 7.4): 0.72669715
• Log P: 0.7303337
• 摩尔折射率: 77.0605 cm^3
• 极化性: 29.124542 Å^3
• 极化表面积: 82.59 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: 3
• 质子供体: 3
• Log P: 0.75
• LOG S: -1.87
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4