N-[(3R,4R)-1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 517701
• Molecular Formular: C17H23N7O3
• Molecular Mass: 373.40962
• Monoisotopic Mass: 373.18623763
• SMILES: n1c(N2C[C@H]([C@H](NC(=O)c3nccnc3)CC2)O)cc(nc1N)OC(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1)C
• InChI: InChI=1S/C17H23N7O3/c1-10(2)27-15-7-14(22-17(18)23-15)24-6-3-11(13(25)9-24)21-16(26)12-8-19-4-5-20-12/h4-5,7-8,10-11,13,25H,3,6,9H2,1-2H3,(H,21,26)(H2,18,22,23)/t11-,13-/m1/s1
• InChIKey: AILCPUKKENRDRT-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-(2-amino-6-isopropoxypyrimidin-4-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4R*)-1-(2-amino-6-isopropoxypyrimidin-4-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500248
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -1.3017025
• LogD (pH = 7.4): -0.14472222
• Log P: -0.043324217
• Molar Refractivity: 99.9623 cm^3
• Polarizability: 36.86336 Å^3
• Polar Surface Area: 139.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.22
• LOG S: -3.42
• Polar Surface Area: 139.38 Å^2
• Rotatable Bonds: 5