N-butyl-2-[methyl({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino]acetamide

• ChemBase编号: 374730
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c12nc(oc1ncnc2N(CC(=O)NCCCC)C)C
• Canonical SMILES: CCCCNC(=O)CN(c1ncnc2c1nc(o2)C)C
• InChI: InChI=1S/C13H19N5O2/c1-4-5-6-14-10(19)7-18(3)12-11-13(16-8-15-12)20-9(2)17-11/h8H,4-7H2,1-3H3,(H,14,19)
• InChIKey: GAVKTSOACLHDSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[methyl({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino]acetamide
• IUPAC传统名: N-butyl-2-[methyl({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl})amino]acetamide
• 别名: N-butyl-2-[methyl(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 15.009282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8078073
• LogD (pH = 7.4): 0.8079966
• Log P: 0.807999
• 摩尔折射率: 75.1999 cm^3
• 极化性: 28.42276 Å^3
• 极化表面积: 84.15 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: 1.11
• LOG S: -2.17
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6