N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)-N-(pyridin-2-ylmethyl)pyrimidin-4-amine

• ChemBase ID: 567978
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(cc(ncn1)C1CCNCC1)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: N1CCC(CC1)c1ncnc(c1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H27N5O/c1-2-8-22-17(4-1)13-25(14-18-5-3-11-26-18)20-12-19(23-15-24-20)16-6-9-21-10-7-16/h1-2,4,8,12,15-16,18,21H,3,5-7,9-11,13-14H2
• InChIKey: QNVDCKZMXHXIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-6-(piperidin-4-yl)-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
• Synonyms: 6-piperidin-4-yl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2480867
• LogD (pH = 7.4): -0.47627056
• Log P: 1.9940466
• Molar Refractivity: 102.6757 cm^3
• Polarizability: 39.305325 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -0.36
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6