(3R,4R)-3-cyclobutyl-4-methyl-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol

• ChemBase ID: 657947
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: N1(c2nc(ccn2)NC)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CNc1ccnc(n1)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C14H22N4O/c1-10-8-18(9-14(10,19)11-4-3-5-11)13-16-7-6-12(15-2)17-13/h6-7,10-11,19H,3-5,8-9H2,1-2H3,(H,15,16,17)/t10-,14+/m1/s1
• InChIKey: RWFCQLOEMWCNMS-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-4-methyl-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9340315
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5751258
• LogD (pH = 7.4): 1.6402762
• Log P: 1.7901391
• Molar Refractivity: 77.3121 cm^3
• Polarizability: 28.396902 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: 2.78
• LOG S: -3.49
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3