5-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 687830
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1c(noc1C1CCCC1)Cn1c(c2cnc(nc2)c2ncccc2)ncc1
• Canonical SMILES: C1CCC(C1)c1onc(n1)Cn1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H19N7O/c1-2-6-14(5-1)20-25-17(26-28-20)13-27-10-9-22-19(27)15-11-23-18(24-12-15)16-7-3-4-8-21-16/h3-4,7-12,14H,1-2,5-6,13H2
• InChIKey: ADPQBTMOBZLWAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1133194
• LogD (pH = 7.4): 3.4602005
• Log P: 3.4676971
• 摩尔折射率: 124.3389 cm^3
• 极化性: 39.879044 Å^3
• 极化表面积: 95.41 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: 7
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.38
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 5