N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 638667
• 分子式: C13H20FN5O2S
• 平均质量: 329.3936032
• 单一同位素质量: 329.13217413
• SMILES: n1c(N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C2CC2)ncc(c1NC)F
• Canonical SMILES: CNc1nc(ncc1F)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C13H20FN5O2S/c1-15-12-10(14)5-16-13(17-12)19-6-9(8-3-4-8)11(7-19)18-22(2,20)21/h5,8-9,11,18H,3-4,6-7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1
• InChIKey: CFLRVYFYUVNWHU-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.336993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10303997
• LogD (pH = 7.4): 0.25595933
• Log P: 0.25879183
• 摩尔折射率: 83.1456 cm^3
• 极化性: 31.069899 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.42
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4