2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 679085
• 分子式: C11H13N7S2
• 平均质量: 307.39782
• 单一同位素质量: 307.06738545
• SMILES: c1(n(nnn1)C)SCCNc1c2c(nc(n1)C)ccs2
• Canonical SMILES: Cc1nc(NCCSc2nnnn2C)c2c(n1)ccs2
• InChI: InChI=1S/C11H13N7S2/c1-7-13-8-3-5-19-9(8)10(14-7)12-4-6-20-11-15-16-17-18(11)2/h3,5H,4,6H2,1-2H3,(H,12,13,14)
• InChIKey: QZTSOIMAQNOAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}thieno[3,2-d]pyrimidin-4-amine
• 别名: 2-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.779074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1155205
• LogD (pH = 7.4): 2.2058575
• Log P: 2.2071412
• 摩尔折射率: 94.8231 cm^3
• 极化性: 30.827309 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 2.79
• LOG S: -3.06
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5