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

• ChemBase编号: 428598
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(noc(c1)C)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1onc(c1)C(=O)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C15H18N4O2/c1-9-8-13(19-21-9)15(20)16-7-6-14-17-10(2)11-4-3-5-12(11)18-14/h8H,3-7H2,1-2H3,(H,16,20)
• InChIKey: SVEKSEOQVIEIHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.42922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5292907
• LogD (pH = 7.4): 1.5296216
• Log P: 1.5296296
• 摩尔折射率: 78.7887 cm^3
• 极化性: 28.860094 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -4.49
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4