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

• ChemBase ID: 825811
• Molecular Formular: C16H29N7O
• Molecular Mass: 335.44776
• Monoisotopic Mass: 335.24335858
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)cc(nc1N)NC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)c1cc(NC)nc(n1)N
• InChI: InChI=1S/C16H29N7O/c1-18-14-7-15(20-16(17)19-14)23-9-12(13(10-23)11-24)8-22-5-3-21(2)4-6-22/h7,12-13,24H,3-6,8-11H2,1-2H3,(H3,17,18,19,20)/t12-,13-/m1/s1
• InChIKey: YBXXCICNQWIVMR-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[2-amino-6-(methylamino)pyrimidin-4-yl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-[2-amino-6-(methylamino)-4-pyrimidinyl]-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40763
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.685387
• LogD (pH = 7.4): -1.7457252
• Log P: -0.42930198
• Molar Refractivity: 100.539 cm^3
• Polarizability: 36.274532 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.1
• LOG S: -0.55
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 5