N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 840991
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2cnc(nc2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)C)S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O3S/c1-4-5-11-8-18(22(3,20)21)9-13(11)17-14(19)12-6-15-10(2)16-7-12/h6-7,11,13H,4-5,8-9H2,1-3H3,(H,17,19)/t11-,13-/m0/s1
• InChIKey: JMUIMVFOTAORAR-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• Synonyms: 2-methyl-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2070958
• LogD (pH = 7.4): -0.20707762
• Log P: -0.20707689
• Molar Refractivity: 83.3981 cm^3
• Polarizability: 32.536938 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -1.92
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4