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

• ChemBase编号: 583204
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(n(Cc2cc(no2)c2cnccc2)ccn1)c1cnc(nc1)N1CCCC1
• Canonical SMILES: c1ccc(cn1)c1noc(c1)Cn1ccnc1c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H19N7O/c1-2-8-26(7-1)20-23-12-16(13-24-20)19-22-6-9-27(19)14-17-10-18(25-28-17)15-4-3-5-21-11-15/h3-6,9-13H,1-2,7-8,14H2
• InChIKey: ABVRIXVSOFORND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7809088
• LogD (pH = 7.4): 2.1870866
• Log P: 2.196762
• 摩尔折射率: 116.1304 cm^3
• 极化性: 40.793686 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.02
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5