dimethyl({[(3S,4R)-4-(propan-2-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 854847
• 分子式: C15H23N5O2S2
• 平均质量: 369.50542
• 单一同位素质量: 369.129317
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2c3sccc3ncn2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)c1ncnc2c1scc2)C
• InChI: InChI=1S/C15H23N5O2S2/c1-10(2)11-7-20(8-13(11)18-24(21,22)19(3)4)15-14-12(5-6-23-14)16-9-17-15/h5-6,9-11,13,18H,7-8H2,1-4H3/t11-,13+/m0/s1
• InChIKey: QSIDHCKFRXBBFA-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidin-3-yl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.611729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6742398
• LogD (pH = 7.4): 1.681097
• Log P: 1.6814245
• 摩尔折射率: 96.1278 cm^3
• 极化性: 38.554424 Å^3
• 极化表面积: 78.43 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: 2.18
• LOG S: -3.76
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3