N-(2-{4-[(2-tert-butylpyrimidin-5-yl)methyl]morpholin-2-yl}ethyl)acetamide

• ChemBase编号: 688053
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(ncc(CN2CC(OCC2)CCNC(=O)C)cn1)C(C)(C)C
• Canonical SMILES: CC(=O)NCCC1OCCN(C1)Cc1cnc(nc1)C(C)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(22)18-6-5-15-12-21(7-8-23-15)11-14-9-19-16(20-10-14)17(2,3)4/h9-10,15H,5-8,11-12H2,1-4H3,(H,18,22)
• InChIKey: TXIMSPUKNUQMHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(2-tert-butylpyrimidin-5-yl)methyl]morpholin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{4-[(2-tert-butylpyrimidin-5-yl)methyl]morpholin-2-yl}ethyl)acetamide
• 别名: N-(2-{4-[(2-tert-butylpyrimidin-5-yl)methyl]morpholin-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.306369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57489175
• LogD (pH = 7.4): 1.1654344
• Log P: 1.1817812
• 摩尔折射率: 90.5955 cm^3
• 极化性: 35.100388 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.24
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6