N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 667116
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(noc(c1)CCC)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C15H18N4O2/c1-2-4-11-7-13(19-21-11)15(20)17-9-14-16-8-10-5-3-6-12(10)18-14/h7-8H,2-6,9H2,1H3,(H,17,20)
• InChIKey: GGDRFCMVTKXBOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0515473
• LogD (pH = 7.4): 2.0515625
• Log P: 2.0515697
• 摩尔折射率: 78.6228 cm^3
• 极化性: 28.933489 Å^3
• 极化表面积: 80.91 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: 1.24
• LOG S: -2.35
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5