(3S,4R)-3-ethyl-4-methyl-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 753941
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: c1(N2C[C@@H]([C@@](CC2)(O)C)CC)c2c(ncn1)scc2
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)c1ncnc2c1ccs2
• InChI: InChI=1S/C14H19N3OS/c1-3-10-8-17(6-5-14(10,2)18)12-11-4-7-19-13(11)16-9-15-12/h4,7,9-10,18H,3,5-6,8H2,1-2H3/t10-,14+/m0/s1
• InChIKey: ARRIFLIHQLZUPW-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.506706
• LogD (pH = 7.4): 2.5181048
• Log P: 2.5182521
• 摩尔折射率: 78.137 cm^3
• 极化性: 29.817207 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.36
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2