[(3R,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]methanol

• ChemBase ID: 679342
• Molecular Formular: C17H29N5O3
• Molecular Mass: 351.44386
• Monoisotopic Mass: 351.22703981
• SMILES: N1(C(=O)c2cnc(nc2)NC)C[C@H](C[C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@@H](CO)CN(C1)C(=O)c1cnc(nc1)NC)C
• InChI: InChI=1S/C17H29N5O3/c1-18-17-19-7-15(8-20-17)16(24)22-10-13(6-14(11-22)12-23)9-21(2)4-5-25-3/h7-8,13-14,23H,4-6,9-12H2,1-3H3,(H,18,19,20)/t13-,14-/m1/s1
• InChIKey: YIQGYPZKABKAFV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl]methanol
• Synonyms: ((3R*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.281194
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.339314
• LogD (pH = 7.4): -2.8517773
• Log P: -1.0488689
• Molar Refractivity: 99.2492 cm^3
• Polarizability: 36.762848 Å^3
• Polar Surface Area: 90.82 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: -3.04
• LOG S: -0.48
• Polar Surface Area: 90.82 Å^2