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

• ChemBase编号: 716302
• 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)scc2
• Canonical SMILES: Cc1nc(NCCSc2nnnn2C)c2c(n1)scc2
• InChI: InChI=1S/C11H13N7S2/c1-7-13-9(8-3-5-19-10(8)14-7)12-4-6-20-11-15-16-17-18(11)2/h3,5H,4,6H2,1-2H3,(H,12,13,14)
• InChIKey: VSVHMKFWKRMNBA-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[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.391878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0376062
• LogD (pH = 7.4): 2.17191
• Log P: 2.1739285
• 摩尔折射率: 95.1477 cm^3
• 极化性: 30.196106 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: 2.43
• LOG S: -3.52
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5