(3R,4S)-4-{4-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1,4-diazepan-1-yl}oxolan-3-ol

• ChemBase编号: 521107
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(nc(N2CCN([C@@H]3[C@@H](O)COC3)CCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCCN(CC1)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C20H26N4O3/c1-14-11-19(22-20(21-14)15-5-2-3-6-17(15)25)24-8-4-7-23(9-10-24)16-12-27-13-18(16)26/h2-3,5-6,11,16,18,25-26H,4,7-10,12-13H2,1H3/t16-,18-/m0/s1
• InChIKey: XKJQWRDAIIFSMW-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.236616
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.40725434
• LogD (pH = 7.4): 1.2010759
• Log P: 1.1751974
• 摩尔折射率: 115.0706 cm^3
• 极化性: 40.276142 Å^3
• 极化表面积: 81.95 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: 6
• 质子供体: 2
• Log P: 2.95
• LOG S: 0.02
• 极化表面积: 81.95 Å^2
• 可自由旋转的化学键: 3