2-methyl-N-[(5-methylpyrazin-2-yl)methyl]thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 534655
• 分子式: C13H13N5S
• 平均质量: 271.34082
• 单一同位素质量: 271.08916644
• SMILES: c1(c2c(nc(n1)C)ccs2)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNc1nc(C)nc2c1scc2
• InChI: InChI=1S/C13H13N5S/c1-8-5-15-10(6-14-8)7-16-13-12-11(3-4-19-12)17-9(2)18-13/h3-6H,7H2,1-2H3,(H,16,17,18)
• InChIKey: HKAYGQPBEJNDCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]thieno[3,2-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[(5-methylpyrazin-2-yl)methyl]thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.730018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.518778
• LogD (pH = 7.4): 1.6011112
• Log P: 1.6022694
• 摩尔折射率: 75.1902 cm^3
• 极化性: 29.015875 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.91
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 3