2-{4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 769322
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(nc(c2c(O)cccc2)nc(c1)C)N1[C@H]2C[C@H](NC2)C1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C16H18N4O/c1-10-6-15(20-9-11-7-12(20)8-17-11)19-16(18-10)13-4-2-3-5-14(13)21/h2-6,11-12,17,21H,7-9H2,1H3/t11-,12-/m0/s1
• InChIKey: FXCRUPWKCIUWED-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.335773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62811196
• LogD (pH = 7.4): 0.95015675
• Log P: 1.1276114
• 摩尔折射率: 92.4401 cm^3
• 极化性: 31.597494 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -0.23
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2