[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 428180
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCOCC2)nc(cc(n1)C)C1CCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)c1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C19H30N4O2/c1-14-9-18(15-3-2-4-15)21-19(20-14)23-11-16(17(12-23)13-24)10-22-5-7-25-8-6-22/h9,15-17,24H,2-8,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: CWEMIEWTHFQURL-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(4-cyclobutyl-6-methyl-2-pyrimidinyl)-4-(4-morpholinylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417327
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.45479092
• LogD (pH = 7.4): 0.99261785
• Log P: 1.159416
• Molar Refractivity: 99.2254 cm^3
• Polarizability: 37.80294 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -1.99
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 5