6-{[(3S,4R)-3-cyclopropyl-4-[(dimethylsulfamoyl)amino]pyrrolidin-1-yl]methyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 580105
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nc(nc(c1)O)C)N(C)C
• Canonical SMILES: Oc1cc(CN2C[C@@H]([C@H](C2)NS(=O)(=O)N(C)C)C2CC2)nc(n1)C
• InChI: InChI=1S/C15H25N5O3S/c1-10-16-12(6-15(21)17-10)7-20-8-13(11-4-5-11)14(9-20)18-24(22,23)19(2)3/h6,11,13-14,18H,4-5,7-9H2,1-3H3,(H,16,17,21)/t13-,14+/m1/s1
• InChIKey: AZXSAFZYHFUJBO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3S,4R)-3-cyclopropyl-4-[(dimethylsulfamoyl)amino]pyrrolidin-1-yl]methyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{[(3S,4R)-3-cyclopropyl-4-[(dimethylsulfamoyl)amino]pyrrolidin-1-yl]methyl}-2-methylpyrimidin-4-ol
• 别名: N'-{(3R*,4S*)-4-cyclopropyl-1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.674795
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.33588493
• LogD (pH = 7.4): 0.3359917
• Log P: 0.35728955
• 摩尔折射率: 91.5547 cm^3
• 极化性: 36.28556 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: -1.68
• LOG S: -0.66
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 4