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

• ChemBase编号: 854956
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c12c(sc(c2C)C)ncnc1NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C16H21N5S/c1-9(2)13(15-17-6-7-21(15)5)20-14-12-10(3)11(4)22-16(12)19-8-18-14/h6-9,13H,1-5H3,(H,18,19,20)
• InChIKey: ZJSPTSACOXFQNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3639197
• LogD (pH = 7.4): 3.8638315
• Log P: 3.8788452
• 摩尔折射率: 91.9004 cm^3
• 极化性: 34.241196 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.23
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4