3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 425312
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(N1CC(c2cc(nc(n2)C)N2CCCC2)CCC1)c1c(nccc1)O
• Canonical SMILES: Cc1nc(cc(n1)N1CCCC1)C1CCCN(C1)C(=O)c1cccnc1O
• InChI: InChI=1S/C20H25N5O2/c1-14-22-17(12-18(23-14)24-9-2-3-10-24)15-6-5-11-25(13-15)20(27)16-7-4-8-21-19(16)26/h4,7-8,12,15H,2-3,5-6,9-11,13H2,1H3,(H,21,26)
• InChIKey: NRTVFBFJYASESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 3-{3-[2-methyl-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-1-carbonyl}pyridin-2-ol
• Synonyms: 3-({3-[2-methyl-6-(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017541
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9357965
• LogD (pH = 7.4): 3.3260548
• Log P: 3.335292
• Molar Refractivity: 104.8728 cm^3
• Polarizability: 38.71227 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -3.13
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 3