N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 735628
• 分子式: C15H22N4O2S2
• 平均质量: 354.49078
• 单一同位素质量: 354.11841796
• SMILES: S(=O)(=O)(N1CC(CNc2c3c(sc(c3C)C)ncn2)CCC1)C
• Canonical SMILES: Cc1sc2c(c1C)c(NCC1CCCN(C1)S(=O)(=O)C)ncn2
• InChI: InChI=1S/C15H22N4O2S2/c1-10-11(2)22-15-13(10)14(17-9-18-15)16-7-12-5-4-6-19(8-12)23(3,20)21/h9,12H,4-8H2,1-3H3,(H,16,17,18)
• InChIKey: SYJWCOJKIZWNQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.36659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7614201
• LogD (pH = 7.4): 1.7705196
• Log P: 1.7706369
• 摩尔折射率: 94.6623 cm^3
• 极化性: 36.223587 Å^3
• 极化表面积: 75.19 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: 3.12
• LOG S: -4.45
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3