2-(4-chlorophenyl)-5-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 373048
• 分子式: C18H17ClN4O
• 平均质量: 340.80678
• 单一同位素质量: 340.10908886
• SMILES: c1(n(ccn1)C[C@H]1OCCC1)c1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)c1nccn1C[C@@H]1CCCO1
• InChI: InChI=1S/C18H17ClN4O/c19-15-5-3-13(4-6-15)17-21-10-14(11-22-17)18-20-7-8-23(18)12-16-2-1-9-24-16/h3-8,10-11,16H,1-2,9,12H2/t16-/m0/s1
• InChIKey: FTDCOYPXQGAPKU-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-{1-[(2S)-oxolan-2-ylmethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(4-chlorophenyl)-5-{1-[(2S)-oxolan-2-ylmethyl]imidazol-2-yl}pyrimidine
• 别名: 2-(4-chlorophenyl)-5-{1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.02297
• LogD (pH = 7.4): 3.4013202
• Log P: 3.409972
• 摩尔折射率: 114.146 cm^3
• 极化性: 36.85586 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.71
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4