5-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 823932
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(n(Cc2nc(oc2)c2ccccc2)ccn1)c1cnc(nc1)N1CCCC1
• Canonical SMILES: c1ccc(cc1)c1occ(n1)Cn1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H20N6O/c1-2-6-16(7-3-1)20-25-18(15-28-20)14-27-11-8-22-19(27)17-12-23-21(24-13-17)26-9-4-5-10-26/h1-3,6-8,11-13,15H,4-5,9-10,14H2
• InChIKey: OTUSUZUIJQNMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-imidazol-2-yl}-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7433267
• LogD (pH = 7.4): 3.1354015
• Log P: 3.1449456
• 摩尔折射率: 127.4924 cm^3
• 极化性: 41.011093 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.69
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5