5-(1-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 768452
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1c(onc1C(C)C)C(n1c(c2cnc(nc2)N2CCCC2)ncc1)C
• Canonical SMILES: CC(c1noc(n1)C(n1ccnc1c1cnc(nc1)N1CCCC1)C)C
• InChI: InChI=1S/C18H23N7O/c1-12(2)15-22-17(26-23-15)13(3)25-9-6-19-16(25)14-10-20-18(21-11-14)24-7-4-5-8-24/h6,9-13H,4-5,7-8H2,1-3H3
• InChIKey: QSEFNUJVJYWLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{1-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]imidazol-2-yl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{1-[1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-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): 2.8761528
• LogD (pH = 7.4): 3.2609994
• Log P: 3.2699027
• 摩尔折射率: 110.4664 cm^3
• 极化性: 37.165577 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: 2.25
• LOG S: -3.7
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5