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

• ChemBase编号: 571229
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C14H21N5O2S/c1-9(2)11-6-19(7-12(11)18-22(3,20)21)14-10-4-5-15-13(10)16-8-17-14/h4-5,8-9,11-12,18H,6-7H2,1-3H3,(H,15,16,17)/t11-,12+/m0/s1
• InChIKey: CXAQJORZCJQOMB-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.368078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5987417
• LogD (pH = 7.4): 0.7031135
• Log P: 0.8944757
• 摩尔折射率: 85.6307 cm^3
• 极化性: 33.559563 Å^3
• 极化表面积: 90.98 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: 0.81
• LOG S: -2.25
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3