5-[(3S)-3-aminopiperidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol

• ChemBase ID: 380022
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(C(=O)N2C[C@@H](N)CCC2)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c18-12-5-4-8-21(10-12)17(23)14-9-19-15(20-16(14)22)11-24-13-6-2-1-3-7-13/h1-3,6-7,9,12H,4-5,8,10-11,18H2,(H,19,20,22)/t12-/m0/s1
• InChIKey: GWGCHCUEGJGYLH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S)-3-aminopiperidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-[(3S)-3-aminopiperidine-1-carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
• Synonyms: 5-{[(3S)-3-aminopiperidin-1-yl]carbonyl}-2-(phenoxymethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.595256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2067344
• LogD (pH = 7.4): -0.055904083
• Log P: 1.7346833
• Molar Refractivity: 89.636 cm^3
• Polarizability: 34.121677 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.07
• LOG S: -2.85
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 4