5,6-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 602206
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: c12c(sc(c2C)C)ncnc1NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)Nc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H17N5OS/c1-5-10(13-17-9(4)19-20-13)18-12-11-7(2)8(3)21-14(11)16-6-15-12/h6,10H,5H2,1-4H3,(H,15,16,18)
• InChIKey: NRDMDMLWRGPHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.888957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7637796
• LogD (pH = 7.4): 3.7711453
• Log P: 3.77124
• 摩尔折射率: 84.8178 cm^3
• 极化性: 30.735756 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.81
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4