5-ethyl-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 348297
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c12c(c(c(s1)C)CC)c(ncn2)NCc1ncc(nc1)C
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)NCc1ncc(nc1)C
• InChI: InChI=1S/C15H17N5S/c1-4-12-10(3)21-15-13(12)14(19-8-20-15)18-7-11-6-16-9(2)5-17-11/h5-6,8H,4,7H2,1-3H3,(H,18,19,20)
• InChIKey: MVLSCRQWPZCYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-ethyl-6-methyl-N-[(5-methylpyrazin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.670826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4583175
• LogD (pH = 7.4): 2.466178
• Log P: 2.4662793
• 摩尔折射率: 85.5889 cm^3
• 极化性: 31.956839 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: 2.69
• LOG S: -3.68
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4