N-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 387738
• Molecular Formular: C14H25N5O2S
• Molecular Mass: 327.4456
• Monoisotopic Mass: 327.17289607
• SMILES: c1(N2C[C@@H]([C@@H](NS(=O)(=O)C)C2)C(C)C)nc(cc(n1)C)NC
• Canonical SMILES: CNc1cc(C)nc(n1)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H25N5O2S/c1-9(2)11-7-19(8-12(11)18-22(5,20)21)14-16-10(3)6-13(15-4)17-14/h6,9,11-12,18H,7-8H2,1-5H3,(H,15,16,17)/t11-,12+/m1/s1
• InChIKey: XGNAFLZJRBSDMA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3R,4S)-4-isopropyl-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3R*,4S*)-4-isopropyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.342026
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0653417
• LogD (pH = 7.4): 0.19389088
• Log P: 0.71118593
• Molar Refractivity: 89.3229 cm^3
• Polarizability: 33.777733 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -3.9
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4