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

• ChemBase编号: 842835
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(N2C[C@@H](c3oc(cc3)C)[C@@H](C2)NC(=O)C)c2c(nc(n1)C)scc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C18H20N4O2S/c1-10-4-5-16(24-10)14-8-22(9-15(14)21-12(3)23)17-13-6-7-25-18(13)20-11(2)19-17/h4-7,14-15H,8-9H2,1-3H3,(H,21,23)/t14-,15-/m1/s1
• InChIKey: FMPGLRBWNXAALO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.932871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4139442
• LogD (pH = 7.4): 2.517018
• Log P: 2.5185077
• 摩尔折射率: 97.1869 cm^3
• 极化性: 36.73385 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.34
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3