2-(ethylamino)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide

• ChemBase编号: 850480
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C(=O)(c1cnc(nc1)NCC)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C15H22N4O2/c1-2-16-14-17-8-11(9-18-14)13(20)19-12-7-15(21-10-12)5-3-4-6-15/h8-9,12H,2-7,10H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: BQQHIAGYLCHHBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-1-oxaspiro[4.4]non-3-yl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.789839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8120313
• LogD (pH = 7.4): 0.8121196
• Log P: 0.81212085
• 摩尔折射率: 81.4987 cm^3
• 极化性: 30.196375 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.9
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4