2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-N,6-dimethylpyrimidin-4-amine

• ChemBase编号: 724018
• 分子式: C15H28N6O2S
• 平均质量: 356.48682
• 单一同位素质量: 356.19944517
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(cc(n2)C)NC)C1)C(C)C)N(C)C
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H28N6O2S/c1-10(2)12-8-21(9-13(12)19-24(22,23)20(5)6)15-17-11(3)7-14(16-4)18-15/h7,10,12-13,19H,8-9H2,1-6H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: OXKZPHXNWQOXDD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-N,6-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-N,6-dimethylpyrimidin-4-amine
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.59894
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0740398
• LogD (pH = 7.4): 0.18543081
• Log P: 0.7024837
• 摩尔折射率: 97.891 cm^3
• 极化性: 37.140453 Å^3
• 极化表面积: 90.46 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: 2
• Log P: 2.49
• LOG S: -3.93
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4