(3R,4R)-4-amino-1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase ID: 493228
• Molecular Formular: C13H22N6O
• Molecular Mass: 278.35338
• Monoisotopic Mass: 278.18550935
• SMILES: n1c(N2C[C@H]([C@@H](CC2)N)O)cc(nc1N)N1CCCC1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C13H22N6O/c14-9-3-6-19(8-10(9)20)12-7-11(16-13(15)17-12)18-4-1-2-5-18/h7,9-10,20H,1-6,8,14H2,(H2,15,16,17)/t9-,10-/m1/s1
• InChIKey: PZCRXPXAJIHMLC-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221713
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.0266237
• LogD (pH = 7.4): -1.8895583
• Log P: 0.23127888
• Molar Refractivity: 80.8728 cm^3
• Polarizability: 29.235477 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.42
• LOG S: 0.14
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 2