dimethyl({[(3S,4R)-4-(propan-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]sulfamoyl})amine

• ChemBase编号: 782655
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2c3c(ncn2)[nH]cc3)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C15H24N6O2S/c1-10(2)12-7-21(8-13(12)19-24(22,23)20(3)4)15-11-5-6-16-14(11)17-9-18-15/h5-6,9-10,12-13,19H,7-8H2,1-4H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: INARYSNYSREPGZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[(3S,4R)-4-(propan-2-yl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]sulfamoyl})amine
• IUPAC传统名: {[(3S,4R)-4-isopropyl-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.623039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6074392
• LogD (pH = 7.4): 0.6946152
• Log P: 0.8857734
• 摩尔折射率: 94.1988 cm^3
• 极化性: 36.924313 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3