5-cyclobutyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3,4-oxadiazol-2-amine

• ChemBase编号: 608433
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: o1c(nnc1NCCc1nc2c(c(n1)C)CCC2)C1CCC1
• Canonical SMILES: Cc1nc(CCNc2nnc(o2)C2CCC2)nc2c1CCC2
• InChI: InChI=1S/C16H21N5O/c1-10-12-6-3-7-13(12)19-14(18-10)8-9-17-16-21-20-15(22-16)11-4-2-5-11/h11H,2-9H2,1H3,(H,17,21)
• InChIKey: QUPVJNRLUGSOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.750855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0115802
• LogD (pH = 7.4): 2.0157833
• Log P: 2.015856
• 摩尔折射率: 85.6275 cm^3
• 极化性: 30.979334 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 2.15
• LOG S: -4.1
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5