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

• ChemBase编号: 571538
• 分子式: C14H20N8S2
• 平均质量: 364.4922
• 单一同位素质量: 364.12523468
• SMILES: c12c(sc(c2C)C)nc(nc1NCCSc1n(nnn1)C)CCN
• Canonical SMILES: NCCc1nc(NCCSc2nnnn2C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C14H20N8S2/c1-8-9(2)24-13-11(8)12(17-10(18-13)4-5-15)16-6-7-23-14-19-20-21-22(14)3/h4-7,15H2,1-3H3,(H,16,17,18)
• InChIKey: BVXKMSZGHGNDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-5,6-dimethyl-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-(2-aminoethyl)-5,6-dimethyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-5,6-dimethyl-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: 19.211597
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.50516677
• LogD (pH = 7.4): 0.64757335
• Log P: 2.628426
• 摩尔折射率: 113.3043 cm^3
• 极化性: 37.060677 Å^3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.71
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 7