N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 473058
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(oc(cc1)C)C(CNc1c2c(onc2C)ncn1)N(C)C
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C15H19N5O2/c1-9-5-6-12(21-9)11(20(3)4)7-16-14-13-10(2)19-22-15(13)18-8-17-14/h5-6,8,11H,7H2,1-4H3,(H,16,17,18)
• InChIKey: AQWBLQCKPXIUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N~1~,N~1~-dimethyl-1-(5-methyl-2-furyl)-N~2~-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 16.45122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3959544
• LogD (pH = 7.4): 0.3675075
• Log P: 1.0619193
• 摩尔折射率: 85.3859 cm^3
• 极化性: 31.420568 Å^3
• 极化表面积: 80.22 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.18
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5