N-(1H-imidazol-2-ylmethyl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 848089
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: c12c(sc(c2C)C)ncnc1N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C)Cc1ncc[nH]1
• InChI: InChI=1S/C13H15N5S/c1-8-9(2)19-13-11(8)12(16-7-17-13)18(3)6-10-14-4-5-15-10/h4-5,7H,6H2,1-3H3,(H,14,15)
• InChIKey: LYFISOCAPALLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 摩尔折射率: 77.749 cm^3
• 极化性: 28.803612 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.608426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1967561
• LogD (pH = 7.4): 2.8093162
• Log P: 2.8341753

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.2