5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 832786
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H33N5O/c1-2-7-21-20-22-10-17(11-23-20)14-24-12-16-3-4-19(24)15-25(13-16)18-5-8-26-9-6-18/h10-11,16,18-19H,2-9,12-15H2,1H3,(H,21,22,23)/t16-,19-/m1/s1
• InChIKey: BEYKWNSQBBZAOW-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: N-propyl-5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9170358
• LogD (pH = 7.4): 0.069984205
• Log P: 1.4004185
• 摩尔折射率: 107.0244 cm^3
• 极化性: 40.698776 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 3.0
• LOG S: -3.38
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6