N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 428018
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cnc(nc2)c2cnccc2)C1)C1CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C20H23N5O3/c1-28-12-18(26)25-10-16(13-4-5-13)17(11-25)24-20(27)15-8-22-19(23-9-15)14-3-2-6-21-7-14/h2-3,6-9,13,16-17H,4-5,10-12H2,1H3,(H,24,27)/t16-,17+/m1/s1
• InChIKey: MEEJDZCSOGXSNX-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.184746
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.046892475
• LogD (pH = 7.4): -0.038678735
• Log P: -0.03857212
• Molar Refractivity: 113.0257 cm^3
• Polarizability: 39.64339 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.2
• LOG S: -3.46
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 6