N-[2-(dimethylamino)-3-methylbutyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 849604
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c12c(nc(nc2NCC(N(C)C)C(C)C)C)oc(n1)C
• Canonical SMILES: CC(C(N(C)C)CNc1nc(C)nc2c1nc(o2)C)C
• InChI: InChI=1S/C14H23N5O/c1-8(2)11(19(5)6)7-15-13-12-14(17-9(3)16-13)20-10(4)18-12/h8,11H,7H2,1-6H3,(H,15,16,17)
• InChIKey: MDTQQABLOAIWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-3-methylbutyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[2-(dimethylamino)-3-methylbutyl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N~1~-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-N~2~,N~2~,3-trimethylbutane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 15.980769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3904763
• LogD (pH = 7.4): 0.05289136
• Log P: 2.0676372
• 摩尔折射率: 80.3459 cm^3
• 极化性: 30.466002 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: 2.49
• LOG S: -2.34
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 5