2-ethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 592248
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H22N4O2/c1-2-17-20-10-14(11-21-17)18(23)22(13-16-7-5-9-24-16)12-15-6-3-4-8-19-15/h3-4,6,8,10-11,16H,2,5,7,9,12-13H2,1H3
• InChIKey: GXGBAGKWQSFIAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4026543
• LogD (pH = 7.4): 1.4202126
• Log P: 1.4204414
• Molar Refractivity: 91.0336 cm^3
• Polarizability: 34.69699 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.0
• LOG S: -1.13
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6