[(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 690517
• Molecular Formular: C15H28N6O
• Molecular Mass: 308.42242
• Monoisotopic Mass: 308.23245955
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)nc(ccn1)N
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)c1nccc(n1)N
• InChI: InChI=1S/C15H28N6O/c1-19(2)6-7-20(3)8-12-9-21(10-13(12)11-22)15-17-5-4-14(16)18-15/h4-5,12-13,22H,6-11H2,1-3H3,(H2,16,17,18)/t12-,13-/m1/s1
• InChIKey: GYGCMZZCLNYFRZ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-1-(4-amino-2-pyrimidinyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-3-pyrrolidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417328
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.299755
• LogD (pH = 7.4): -2.6293006
• Log P: -0.32501268
• Molar Refractivity: 92.0007 cm^3
• Polarizability: 34.017673 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.35
• LOG S: -0.74
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7