5,6-dimethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 483607
• 分子式: C16H14N6S2
• 平均质量: 354.45256
• 单一同位素质量: 354.07213648
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H14N6S2/c1-9-10(2)24-16-13(9)14(20-8-21-16)19-5-11-7-23-15(22-11)12-6-17-3-4-18-12/h3-4,6-8H,5H2,1-2H3,(H,19,20,21)
• InChIKey: MBXMKMLAKDDGRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.727589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.951524
• LogD (pH = 7.4): 2.959649
• Log P: 2.9597538
• 摩尔折射率: 106.3344 cm^3
• 极化性: 36.43656 Å^3
• 极化表面积: 76.48 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 4