6-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 516434
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H24N4O/c1-10-18-15(6-16(21)19-10)11-2-4-20(5-3-11)9-14-12-7-17-8-13(12)14/h6,11-14,17H,2-5,7-9H2,1H3,(H,18,19,21)/t12-,13+,14+
• InChIKey: XQNWXPIKDVLVQH-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 10.6708975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.816075
• LogD (pH = 7.4): -4.2166452
• Log P: 0.646169
• 摩尔折射率: 82.8723 cm^3
• 极化性: 31.955002 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: 0.47
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3