N-[(3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 826292
• Molecular Formular: C15H25N5O3S
• Molecular Mass: 355.4557
• Monoisotopic Mass: 355.16781069
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H25N5O3S/c1-5-16-15-17-6-11(7-18-15)14(21)20-8-12(10(2)3)13(9-20)19-24(4,22)23/h6-7,10,12-13,19H,5,8-9H2,1-4H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: JSELNSRGRZCIRU-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-((3S*,4R*)-1-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-4-isopropyl-3-pyrrolidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399707
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4679773
• LogD (pH = 7.4): -0.46827114
• Log P: -0.46788523
• Molar Refractivity: 93.6097 cm^3
• Polarizability: 35.59856 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -2.48
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 5