(3R,4R)-1-(2-amino-9H-purin-6-yl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase ID: 850565
• Molecular Formular: C18H24N8O
• Molecular Mass: 368.43616
• Monoisotopic Mass: 368.20730743
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N1C[C@H]([C@@H](CC1)N(CCc1ncccc1)C)O
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)c1nc(N)nc2c1nc[nH]2)CCc1ccccn1
• InChI: InChI=1S/C18H24N8O/c1-25(8-5-12-4-2-3-7-20-12)13-6-9-26(10-14(13)27)17-15-16(22-11-21-15)23-18(19)24-17/h2-4,7,11,13-14,27H,5-6,8-10H2,1H3,(H3,19,21,22,23,24)/t13-,14-/m1/s1
• InChIKey: YFNDLOGQHIBOJG-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2-amino-9H-purin-6-yl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2-amino-9H-purin-6-yl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(2-amino-9H-purin-6-yl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.764734
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.7215853
• LogD (pH = 7.4): -1.0678389
• Log P: 0.10554158
• Molar Refractivity: 104.155 cm^3
• Polarizability: 39.250088 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.36
• LOG S: 0.11
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 5