2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-propylpyrrolidin-1-yl]-N-ethylpyrimidin-4-amine

• ChemBase编号: 751003
• 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]1CN(c2nc(ccn2)NCC)C[C@@H]1CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)N(C)C)c1nccc(n1)NCC
• InChI: InChI=1S/C15H28N6O2S/c1-5-7-12-10-21(11-13(12)19-24(22,23)20(3)4)15-17-9-8-14(18-15)16-6-2/h8-9,12-13,19H,5-7,10-11H2,1-4H3,(H,16,17,18)/t12-,13-/m0/s1
• InChIKey: OYFIAVWPNFCWJQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-propylpyrrolidin-1-yl]-N-ethylpyrimidin-4-amine
• IUPAC传统名: 2-[(3R,4S)-3-[(dimethylsulfamoyl)amino]-4-propylpyrrolidin-1-yl]-N-ethylpyrimidin-4-amine
• 别名: N'-{(3R*,4S*)-1-[4-(ethylamino)-2-pyrimidinyl]-4-propyl-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.70471
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.12470967
• LogD (pH = 7.4): 0.938545
• Log P: 1.085471
• 摩尔折射率: 98.1005 cm^3
• 极化性: 37.21593 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.15
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 6