N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 608997
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c12nc(oc1ncnc2NCC(N(CC)C)(C)C)C
• Canonical SMILES: CCN(C(CNc1ncnc2c1nc(o2)C)(C)C)C
• InChI: InChI=1S/C13H21N5O/c1-6-18(5)13(3,4)7-14-11-10-12(16-8-15-11)19-9(2)17-10/h8H,6-7H2,1-5H3,(H,14,15,16)
• InChIKey: BNWYGNDUDQRFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-{2-[ethyl(methyl)amino]-2-methylpropyl}-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N~2~-ethyl-N~2~,2-dimethyl-N~1~-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)propane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.633387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3510065
• LogD (pH = 7.4): -1.0439274
• Log P: 1.0267217
• 摩尔折射率: 76.1127 cm^3
• 极化性: 28.704933 Å^3
• 极化表面积: 67.08 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: 1.99
• LOG S: -1.81
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5