(3R,4R)-4-(hydroxymethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-ol

• ChemBase ID: 554278
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-11-12-6-7-21(10-15(12)23)16(24)13-8-18-17(19-9-13)20-14-4-2-1-3-5-14/h1-5,8-9,12,15,22-23H,6-7,10-11H2,(H,18,19,20)/t12-,15+/m1/s1
• InChIKey: VZUPGUWSHBOJMA-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-[2-(phenylamino)pyrimidine-5-carbonyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(2-anilino-5-pyrimidinyl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800506
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.21174787
• LogD (pH = 7.4): 0.21175139
• Log P: 0.21175314
• Molar Refractivity: 89.8313 cm^3
• Polarizability: 33.700573 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.25
• LOG S: -1.84
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4