1-[(3S,4R)-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 724777
• Molecular Formular: C17H27N7O2
• Molecular Mass: 361.44198
• Monoisotopic Mass: 361.22262314
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: Cc1nc2n(n1)c(O)cc(n2)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H27N7O2/c1-10(2)13-8-23(9-14(13)20-17(26)22(4)5)7-12-6-15(25)24-16(19-12)18-11(3)21-24/h6,10,13-14,25H,7-9H2,1-5H3,(H,20,26)/t13-,14+/m0/s1
• InChIKey: SZWYIDHISCHEBG-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-1-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6011543
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.03359877
• LogD (pH = 7.4): 0.8873724
• Log P: 0.9115896
• Molar Refractivity: 109.4803 cm^3
• Polarizability: 37.331688 Å^3
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.57
• LOG S: -2.32
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 4