1-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)cyclopentane-1-carboxamide

• ChemBase编号: 669343
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(c2c(nc(n1)C)ccs2)NC1(C(=O)N)CCCC1
• Canonical SMILES: Cc1nc(NC2(CCCC2)C(=O)N)c2c(n1)ccs2
• InChI: InChI=1S/C13H16N4OS/c1-8-15-9-4-7-19-10(9)11(16-8)17-13(12(14)18)5-2-3-6-13/h4,7H,2-3,5-6H2,1H3,(H2,14,18)(H,15,16,17)
• InChIKey: OAZOMRMIFJORCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)cyclopentane-1-carboxamide
• IUPAC传统名: 1-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)cyclopentane-1-carboxamide
• 别名: 1-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.532538
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9543848
• LogD (pH = 7.4): 2.0248344
• Log P: 2.0258124
• 摩尔折射率: 75.1819 cm^3
• 极化性: 29.147463 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.15
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3