(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase ID: 520119
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C15H24N4O3/c1-14(2)9-19(6-5-15(14,21)10-22-4)12(20)11-7-17-13(16-3)18-8-11/h7-8,21H,5-6,9-10H2,1-4H3,(H,16,17,18)/t15-/m1/s1
• InChIKey: RKHPZUPSHOPBRH-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC Traditional name: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-ol
• Synonyms: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[2-(methylamino)-5-pyrimidinyl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544419
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33427396
• LogD (pH = 7.4): -0.33418152
• Log P: -0.33418003
• Molar Refractivity: 85.1506 cm^3
• Polarizability: 31.56811 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.99
• LOG S: -1.91
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 4