(3R,4R)-4-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)piperidin-3-ol

• ChemBase编号: 455483
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c1(c2c(nc(n1)C)ccs2)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1nc(C)nc2c1scc2
• InChI: InChI=1S/C12H16N4OS/c1-7-14-9-3-5-18-11(9)12(15-7)16-8-2-4-13-6-10(8)17/h3,5,8,10,13,17H,2,4,6H2,1H3,(H,14,15,16)/t8-,10-/m1/s1
• InChIKey: ZRDGAYCVVPPWEL-PSASIEDQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)piperidin-3-ol
• 别名: (3R*,4R*)-4-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.217797
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4247992
• LogD (pH = 7.4): -1.0415976
• Log P: 0.9060417
• 摩尔折射率: 72.0756 cm^3
• 极化性: 28.23891 Å^3
• 极化表面积: 70.07 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: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -0.86
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 2