N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 462135
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(nc2)C)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1cnc(nc1)C
• InChI: InChI=1S/C19H24N6O2/c1-3-21-19(27)17-7-16(12-25(17)11-14-5-4-6-20-8-14)24-18(26)15-9-22-13(2)23-10-15/h4-6,8-10,16-17H,3,7,11-12H2,1-2H3,(H,21,27)(H,24,26)/t16-,17-/m0/s1
• InChIKey: IJEBOFMQHAMEDG-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1226491
• LogD (pH = 7.4): -0.5041964
• Log P: -0.48648688
• Molar Refractivity: 101.6606 cm^3
• Polarizability: 38.594036 Å^3
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.68
• LOG S: -0.46
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 6