2-(2-aminoethyl)-5,6-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 468666
• 分子式: C16H22N6S3
• 平均质量: 394.58108
• 单一同位素质量: 394.10680773
• SMILES: c12c(sc(c2C)C)nc(nc1NCCCSc1sc(nn1)C)CCN
• Canonical SMILES: NCCc1nc(NCCCSc2nnc(s2)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C16H22N6S3/c1-9-10(2)24-15-13(9)14(19-12(20-15)5-6-17)18-7-4-8-23-16-22-21-11(3)25-16/h4-8,17H2,1-3H3,(H,18,19,20)
• InChIKey: LWWCQYMNMUDKTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.57
• LOG S: -3.26
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 110.311 cm^3
• 极化性: 40.73826 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.852348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10724996
• LogD (pH = 7.4): 1.2599787
• Log P: 3.2408679