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

• ChemBase编号: 695276
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1cccc(c1)C)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C23H27N5O2/c1-15-5-3-6-17(13-15)14-23-28-27-22(30-23)10-9-21(29)24-12-11-20-25-16(2)18-7-4-8-19(18)26-20/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,24,29)
• InChIKey: IHSPAPYXAVDFOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.900586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3884873
• LogD (pH = 7.4): 2.3888223
• Log P: 2.3888266
• 摩尔折射率: 115.7762 cm^3
• 极化性: 43.187637 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -6.33
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 8