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

• ChemBase编号: 530943
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: N1(c2c3sccc3ncn2)C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1ncnc2c1scc2
• InChI: InChI=1S/C14H20N4O2S2/c1-3-4-10-7-18(8-12(10)17-22(2,19)20)14-13-11(5-6-21-13)15-9-16-14/h5-6,9-10,12,17H,3-4,7-8H2,1-2H3/t10-,12-/m1/s1
• InChIKey: VXXQXLFIJDOHBD-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.48174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8404905
• LogD (pH = 7.4): 1.8472666
• Log P: 1.8476763
• 摩尔折射率: 87.6121 cm^3
• 极化性: 35.189476 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4