dimethyl({[(3S,4R)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 401445
• 分子式: C17H31N5O2S
• 平均质量: 369.52534
• 单一同位素质量: 369.21984626
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2nc(nc(c2)C)CCC)C1)C(C)C)N(C)C
• Canonical SMILES: CCCc1nc(C)cc(n1)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H31N5O2S/c1-7-8-16-18-13(4)9-17(19-16)22-10-14(12(2)3)15(11-22)20-25(23,24)21(5)6/h9,12,14-15,20H,7-8,10-11H2,1-6H3/t14-,15+/m0/s1
• InChIKey: ZYRQHHMOBZUYTF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-(6-methyl-2-propylpyrimidin-4-yl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(6-methyl-2-propyl-4-pyrimidinyl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.625854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1971189
• LogD (pH = 7.4): 2.3931699
• Log P: 2.488424
• 摩尔折射率: 101.6035 cm^3
• 极化性: 39.583885 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5