[(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 721924
• Molecular Formular: C17H30N6O
• Molecular Mass: 334.4597
• Monoisotopic Mass: 334.24810961
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)cc(nc1N)NC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1cc(NC)nc(n1)N
• InChI: InChI=1S/C17H30N6O/c1-19-15-8-16(21-17(18)20-15)23-10-13(14(11-23)12-24)9-22-6-4-2-3-5-7-22/h8,13-14,24H,2-7,9-12H2,1H3,(H3,18,19,20,21)/t13-,14-/m1/s1
• InChIKey: YDMXMGNSFDPIEN-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-(azepan-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[2-amino-6-(methylamino)-4-pyrimidinyl]-4-(1-azepanylmethyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.407631
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.7255466
• LogD (pH = 7.4): -1.5254986
• Log P: 1.0185132
• Molar Refractivity: 101.2319 cm^3
• Polarizability: 36.584126 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.39
• LOG S: -2.67
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 5