2-(morpholin-4-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]pyrimidine-5-carboxamide

• ChemBase ID: 728535
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C12([C@@H]3C=C[C@@H]2C[C@@H]3CNC(=O)c2cnc(nc2)N2CCOCC2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NC[C@H]1C[C@@H]2C3([C@@H]1C=C2)CC3
• InChI: InChI=1S/C19H24N4O2/c24-17(14-11-21-18(22-12-14)23-5-7-25-8-6-23)20-10-13-9-15-1-2-16(13)19(15)3-4-19/h1-2,11-13,15-16H,3-10H2,(H,20,24)/t13-,15-,16-/m1/s1
• InChIKey: PJYUDYRMXGTVQR-FVQBIDKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(morpholin-4-yl)-N-[(1R,4S,6S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl]pyrimidine-5-carboxamide
• Synonyms: 2-morpholin-4-yl-N-[(1R*,2S*,4S*)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.695033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2337754
• LogD (pH = 7.4): 1.2338259
• Log P: 1.2338268
• Molar Refractivity: 96.9236 cm^3
• Polarizability: 35.8517 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.49
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4