(3R,4S)-4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]oxolan-3-ol

• ChemBase编号: 821006
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H27N5O2/c1-3-12-11(2)15(19-16(17)18-12)21-6-4-5-20(7-8-21)13-9-23-10-14(13)22/h13-14,22H,3-10H2,1-2H3,(H2,17,18,19)/t13-,14-/m0/s1
• InChIKey: FDAFDTZVEFIIKR-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]tetrahydrofuran-3-ol

理论计算性质

JChem

• Log P: 1.0654353
• 摩尔折射率: 91.9931 cm^3
• 极化性: 34.159782 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.744289
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8102744
• LogD (pH = 7.4): 0.1829098

Provided by Chembridge

• Log P: 1.94
• LOG S: -0.72
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2