6-[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 428348
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12c(sc(c3nc(nn3CCO)C3CCCC3)c1C)ncn(c2=O)C
• Canonical SMILES: OCCn1nc(nc1c1sc2c(c1C)c(=O)n(cn2)C)C1CCCC1
• InChI: InChI=1S/C17H21N5O2S/c1-10-12-16(18-9-21(2)17(12)24)25-13(10)15-19-14(11-5-3-4-6-11)20-22(15)7-8-23/h9,11,23H,3-8H2,1-2H3
• InChIKey: AELRIHKOPQTXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[5-cyclopentyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-[3-cyclopentyl-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.383402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0700867
• LogD (pH = 7.4): 2.070122
• Log P: 2.0701225
• 摩尔折射率: 119.5841 cm^3
• 极化性: 36.154533 Å^3
• 极化表面积: 83.61 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.11
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4