4-{1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 565763
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc(ncc1)C(C)C)[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1cnc(c1c1ccnc(n1)C(C)C)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-4-28-19-13-27-12-18(19)26-14-24-20(16-8-6-5-7-9-16)21(26)17-10-11-23-22(25-17)15(2)3/h5-11,14-15,18-19H,4,12-13H2,1-3H3/t18-,19-/m0/s1
• InChIKey: JNAIHAYIGUORJW-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-phenyl-1H-imidazol-5-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{3-[(3S,4R)-4-ethoxyoxolan-3-yl]-5-phenylimidazol-4-yl}-2-isopropylpyrimidine
• 别名: 4-{1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-phenyl-1H-imidazol-5-yl}-2-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7523925
• LogD (pH = 7.4): 3.8126302
• Log P: 3.8134615
• 摩尔折射率: 108.0125 cm^3
• 极化性: 44.360985 Å^3
• 极化表面积: 62.06 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: 0
• Log P: 3.45
• LOG S: -4.91
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6