2-ethyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 570264
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c12nc(oc1ncnc2N(CCc1c(ncs1)C)C)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N(CCc1scnc1C)C
• InChI: InChI=1S/C14H17N5OS/c1-4-11-18-12-13(15-7-16-14(12)20-11)19(3)6-5-10-9(2)17-8-21-10/h7-8H,4-6H2,1-3H3
• InChIKey: GDAWWCWSUKQXNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2-ethyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2-ethyl-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl][1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2239785
• LogD (pH = 7.4): 2.2256346
• Log P: 2.2256558
• 摩尔折射率: 82.2117 cm^3
• 极化性: 30.736576 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 1.48
• LOG S: -2.68
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5