N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 776359
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C[C@H](NC(=O)c2cnc(nc2)c2cnccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)c1cccnc1)C(C)C
• InChI: InChI=1S/C18H23N5O2/c1-12(2)23-10-15(16(11-23)25-3)22-18(24)14-8-20-17(21-9-14)13-5-4-6-19-7-13/h4-9,12,15-16H,10-11H2,1-3H3,(H,22,24)/t15-,16-/m0/s1
• InChIKey: BGPDKPSQTAOASZ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.152923
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5947602
• LogD (pH = 7.4): 0.16709046
• Log P: 0.7675301
• Molar Refractivity: 105.553 cm^3
• Polarizability: 36.98221 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.27
• LOG S: -3.23
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 5