(3R,4R)-1-(2-aminopyrimidin-4-yl)-4-(azepan-1-yl)piperidin-3-ol

• ChemBase ID: 648550
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: n1c(N2C[C@H]([C@H](N3CCCCCC3)CC2)O)ccnc1N
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCCCCC1)c1ccnc(n1)N
• InChI: InChI=1S/C15H25N5O/c16-15-17-7-5-14(18-15)20-10-6-12(13(21)11-20)19-8-3-1-2-4-9-19/h5,7,12-13,21H,1-4,6,8-11H2,(H2,16,17,18)/t12-,13-/m1/s1
• InChIKey: LLHRVBPKIHBXNA-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2-aminopyrimidin-4-yl)-4-(azepan-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2-aminopyrimidin-4-yl)-4-(azepan-1-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(2-amino-4-pyrimidinyl)-4-(1-azepanyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.206574
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.454366
• LogD (pH = 7.4): -1.2463845
• Log P: 1.2335432
• Molar Refractivity: 85.402 cm^3
• Polarizability: 31.764267 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.14
• LOG S: -1.29
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2