N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 548581
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: N1(c2c3c(ncn2)scc3)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1ncnc2c1ccs2
• InChI: InChI=1S/C17H18N4O2S/c1-10-3-4-15(23-10)13-7-21(8-14(13)20-11(2)22)16-12-5-6-24-17(12)19-9-18-16/h3-6,9,13-14H,7-8H2,1-2H3,(H,20,22)/t13-,14-/m1/s1
• InChIKey: ZLWCTQUHXADCFE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{thieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(5-methyl-2-furyl)-1-thieno[2,3-d]pyrimidin-4-yl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.9437536
• Log P: 1.9438956
• 摩尔折射率: 92.5625 cm^3
• 极化性: 34.97533 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.858152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9327725

Provided by Chembridge

• Log P: 2.7
• LOG S: -4.0
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1