5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 764276
• 分子式: C16H30N6O2S
• 平均质量: 370.5134
• 单一同位素质量: 370.21509523
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cnc(nc1)N(C)C)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C16H30N6O2S/c1-12(2)14-10-22(11-15(14)19-25(23,24)21(5)6)9-13-7-17-16(18-8-13)20(3)4/h7-8,12,14-15,19H,9-11H2,1-6H3/t14-,15+/m0/s1
• InChIKey: PQTCDLAQKFUAGL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• 别名: N'-((3S*,4R*)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-isopropylpyrrolidin-3-yl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.703736
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.297837
• LogD (pH = 7.4): 0.21512526
• Log P: 0.44527462
• 摩尔折射率: 101.3349 cm^3
• 极化性: 39.428543 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.53
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5