[(3R,5R)-1-[4-(methylamino)pyrimidin-2-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 492899
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1(nc(ccn1)NC)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)c1nccc(n1)NC
• InChI: InChI=1S/C16H27N5O/c1-17-15-4-5-18-16(19-15)21-10-13(8-14(11-21)12-22)9-20-6-2-3-7-20/h4-5,13-14,22H,2-3,6-12H2,1H3,(H,17,18,19)/t13-,14-/m1/s1
• InChIKey: UUHVJQLNDIZQDK-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-1-[4-(methylamino)pyrimidin-2-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-[4-(methylamino)pyrimidin-2-yl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-[4-(methylamino)-2-pyrimidinyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430063
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.689462
• LogD (pH = 7.4): -1.3749207
• Log P: 0.808413
• Molar Refractivity: 91.617 cm^3
• Polarizability: 33.603237 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.0
• LOG S: -2.13
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5