(2S,4R)-4-(furan-2-amido)-N-methyl-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide

• ChemBase编号: 539255
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: N1(c2c3sccc3ncn2)[C@H](C(=O)NC)C[C@@H](NC(=O)c2occc2)C1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1ncnc2c1scc2)NC(=O)c1ccco1
• InChI: InChI=1S/C17H17N5O3S/c1-18-16(23)12-7-10(21-17(24)13-3-2-5-25-13)8-22(12)15-14-11(4-6-26-14)19-9-20-15/h2-6,9-10,12H,7-8H2,1H3,(H,18,23)(H,21,24)/t10-,12+/m1/s1
• InChIKey: ZUFMUPGCVOPQKU-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(furan-2-amido)-N-methyl-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(furan-2-amido)-N-methyl-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-(2-furoylamino)-N-methyl-1-thieno[3,2-d]pyrimidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.007746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9995846
• LogD (pH = 7.4): 1.0051986
• Log P: 1.0052707
• 摩尔折射率: 96.0029 cm^3
• 极化性: 36.74962 Å^3
• 极化表面积: 100.36 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.29
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4