methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 862607
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c12c(c(sc1ncnc2N1C[C@H]([C@H](CC1)CO)O)C(=O)OC)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1ncnc2c1c(C)c(s2)C(=O)OC
• InChI: InChI=1S/C15H19N3O4S/c1-8-11-13(18-4-3-9(6-19)10(20)5-18)16-7-17-14(11)23-12(8)15(21)22-2/h7,9-10,19-20H,3-6H2,1-2H3/t9-,10-/m1/s1
• InChIKey: ARTJTSFFAXDZAO-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: methyl 4-[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

理论计算性质

JChem

• Acid pKa: 14.436992
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3832843
• LogD (pH = 7.4): 1.3902849
• Log P: 1.3903749
• 摩尔折射率: 87.4127 cm^3
• 极化性: 33.054047 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -1.79
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4