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

• ChemBase编号: 512793
• 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)ccs2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C18H20N4O2S/c1-10-4-5-16(24-10)13-8-22(9-15(13)21-12(3)23)18-17-14(6-7-25-17)19-11(2)20-18/h4-7,13,15H,8-9H2,1-3H3,(H,21,23)/t13-,15-/m1/s1
• InChIKey: JFPYTMSOWNNHIK-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.986923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4823909
• LogD (pH = 7.4): 2.5507743
• Log P: 2.5517204
• 摩尔折射率: 96.8623 cm^3
• 极化性: 37.375603 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: 3.17
• LOG S: -4.51
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3