(3R,4R)-3-cyclopropyl-4-methyl-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase ID: 527599
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H24N4O/c1-10-8-20(9-16(10,21)11-6-7-11)15-18-13-5-3-4-12(13)14(17-2)19-15/h10-11,21H,3-9H2,1-2H3,(H,17,18,19)/t10-,16+/m1/s1
• InChIKey: CFJWEEFKGCETGA-HWPZZCPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-4-methyl-1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.68281543
• LogD (pH = 7.4): 1.9957236
• Log P: 2.227172
• Molar Refractivity: 85.1685 cm^3
• Polarizability: 31.195868 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.34
• LOG S: -4.16
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3