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

• ChemBase编号: 616248
• 分子式: C12H13N5S
• 平均质量: 259.33012
• 单一同位素质量: 259.08916644
• SMILES: c1(c2c(nc(n1)C)ccs2)NCc1nc[nH]c1C
• Canonical SMILES: Cc1nc(NCc2nc[nH]c2C)c2c(n1)ccs2
• InChI: InChI=1S/C12H13N5S/c1-7-10(15-6-14-7)5-13-12-11-9(3-4-18-11)16-8(2)17-12/h3-4,6H,5H2,1-2H3,(H,14,15)(H,13,16,17)
• InChIKey: OWXKLDBVQCVJDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.318119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7569028
• LogD (pH = 7.4): 1.744455
• Log P: 1.8398113
• 摩尔折射率: 73.017 cm^3
• 极化性: 27.623089 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -2.92
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3