N-[(3R,4R)-3-hydroxy-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase ID: 377064
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CC[C@H]([C@@H](C1)O)NC(=O)c1nccnc1
• InChI: InChI=1S/C18H23N7O2/c1-19-16-11-3-2-4-12(11)23-18(24-16)25-8-5-13(15(26)10-25)22-17(27)14-9-20-6-7-21-14/h6-7,9,13,15,26H,2-5,8,10H2,1H3,(H,22,27)(H,19,23,24)/t13-,15-/m1/s1
• InChIKey: WADBIPMBACJTGJ-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500317
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.6179194
• LogD (pH = 7.4): -0.3040099
• Log P: -0.070187874
• Molar Refractivity: 101.969 cm^3
• Polarizability: 37.10938 Å^3
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.65
• LOG S: -3.3
• Polar Surface Area: 116.16 Å^2
• Rotatable Bonds: 4