(3R,4S)-4-({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)oxolan-3-ol

• ChemBase编号: 488353
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(ncc(CN([C@@H]2[C@@H](O)COC2)C)cn1)NCc1ccccc1
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-21(15-11-23-12-16(15)22)10-14-8-19-17(20-9-14)18-7-13-5-3-2-4-6-13/h2-6,8-9,15-16,22H,7,10-12H2,1H3,(H,18,19,20)/t15-,16-/m0/s1
• InChIKey: MKYHVRGFWITGNY-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-({[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino)oxolan-3-ol
• 别名: (3R*,4S*)-4-[{[2-(benzylamino)pyrimidin-5-yl]methyl}(methyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.690575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.64607126
• LogD (pH = 7.4): 0.85662746
• Log P: 1.0781012
• 摩尔折射率: 90.7246 cm^3
• 极化性: 34.267277 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 0.96
• LOG S: -1.3
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 6