4-hydroxy-2-(pyridin-3-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide

• ChemBase ID: 347078
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1c(c(C(=O)NCC[C@H]2NCCC2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C16H19N5O2/c22-15(19-8-5-12-4-2-7-18-12)13-10-20-14(21-16(13)23)11-3-1-6-17-9-11/h1,3,6,9-10,12,18H,2,4-5,7-8H2,(H,19,22)(H,20,21,23)/t12-/m0/s1
• InChIKey: HGBZNEGSRLUVAJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-(pyridin-3-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-2-(pyridin-3-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-pyridin-3-yl-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.633234
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0976908
• LogD (pH = 7.4): -1.8975974
• Log P: 0.6398918
• Molar Refractivity: 97.047 cm^3
• Polarizability: 33.221172 Å^3
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.63
• LOG S: -2.02
• Polar Surface Area: 100.03 Å^2
• Rotatable Bonds: 5