[(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol

• ChemBase ID: 462041
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(c2c3c(ncn2)[nH]cc3)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1ncnc2c1cc[nH]2)C
• InChI: InChI=1S/C16H25N5O2/c1-20(5-6-23-2)7-12-8-21(9-13(12)10-22)16-14-3-4-17-15(14)18-11-19-16/h3-4,11-13,22H,5-10H2,1-2H3,(H,17,18,19)/t12-,13-/m1/s1
• InChIKey: SMDCLPQWVCFLKW-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560601
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.4915915
• LogD (pH = 7.4): -1.6110595
• Log P: 0.22573125
• Molar Refractivity: 91.4178 cm^3
• Polarizability: 34.74842 Å^3
• Polar Surface Area: 77.51 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: -1.29
• LOG S: 0.5
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 7