2-methyl-N-[2-(pyrazin-2-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 345687
• 分子式: C13H13N5S
• 平均质量: 271.34082
• 单一同位素质量: 271.08916644
• SMILES: c12c(nc(nc1ccs2)C)NCCc1nccnc1
• Canonical SMILES: Cc1nc(NCCc2cnccn2)c2c(n1)ccs2
• InChI: InChI=1S/C13H13N5S/c1-9-17-11-3-7-19-12(11)13(18-9)16-4-2-10-8-14-5-6-15-10/h3,5-8H,2,4H2,1H3,(H,16,17,18)
• InChIKey: CKWBBRRWERZSQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(pyrazin-2-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(pyrazin-2-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
• 别名: 2-methyl-N-(2-pyrazin-2-ylethyl)thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.036938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4999312
• LogD (pH = 7.4): 1.5910263
• Log P: 1.5923219
• 摩尔折射率: 75.2981 cm^3
• 极化性: 29.01795 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: 2.35
• LOG S: -3.12
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4