N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 527532
• 分子式: C14H20N4O3S2
• 平均质量: 356.4636
• 单一同位素质量: 356.09768252
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1c2c(sc(c2C)C)ncn1)C
• Canonical SMILES: Cc1sc2c(c1C)c(NCC1OCCN(C1)S(=O)(=O)C)ncn2
• InChI: InChI=1S/C14H20N4O3S2/c1-9-10(2)22-14-12(9)13(16-8-17-14)15-6-11-7-18(4-5-21-11)23(3,19)20/h8,11H,4-7H2,1-3H3,(H,15,16,17)
• InChIKey: ZCCQJMXFAPFFEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.755209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0927835
• LogD (pH = 7.4): 1.1014725
• Log P: 1.1015844
• 摩尔折射率: 91.2558 cm^3
• 极化性: 35.122395 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3