N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 335181
• 分子式: C13H15N5S2
• 平均质量: 305.4217
• 单一同位素质量: 305.07688751
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C13H15N5S2/c1-4-9-17-18-10(20-9)5-14-12-11-7(2)8(3)19-13(11)16-6-15-12/h6H,4-5H2,1-3H3,(H,14,15,16)
• InChIKey: XSLCLEMRSZUKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.136702
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9079423
• LogD (pH = 7.4): 2.9159236
• Log P: 2.9160264
• 摩尔折射率: 84.9582 cm^3
• 极化性: 30.69948 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.94
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4