N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}oxane-2-carboxamide

• ChemBase编号: 705563
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1c(cc(nc1CCCC)C)NCCNC(=O)C1OCCCC1
• Canonical SMILES: CCCCc1nc(NCCNC(=O)C2CCCCO2)cc(n1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-4-8-15-20-13(2)12-16(21-15)18-9-10-19-17(22)14-7-5-6-11-23-14/h12,14H,3-11H2,1-2H3,(H,19,22)(H,18,20,21)
• InChIKey: XVIMUBHBLKNATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}oxane-2-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}oxane-2-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.907639
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8733186
• LogD (pH = 7.4): 2.1263971
• Log P: 2.2466989
• 摩尔折射率: 92.0087 cm^3
• 极化性: 34.642487 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.12
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8