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

• ChemBase编号: 447547
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1ncc(nc1)C)CCN
• Canonical SMILES: NCCc1nc(NCc2cnc(cn2)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C16H20N6S/c1-9-6-19-12(7-18-9)8-20-15-14-10(2)11(3)23-16(14)22-13(21-15)4-5-17/h6-7H,4-5,8,17H2,1-3H3,(H,20,21,22)
• InChIKey: WSBNEMKWNJWUPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.880257
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1098657
• LogD (pH = 7.4): 0.04295228
• Log P: 2.0235543
• 摩尔折射率: 93.6714 cm^3
• 极化性: 35.246387 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -1.82
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5