2,6-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide

• ChemBase ID: 793029
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H22N4O2/c1-13-10-17(21-14(2)20-13)18(23)22(12-16-7-5-9-24-16)11-15-6-3-4-8-19-15/h3-4,6,8,10,16H,5,7,9,11-12H2,1-2H3
• InChIKey: JBEOKENUWLXYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
• Synonyms: 2,6-dimethyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3414376
• LogD (pH = 7.4): 1.3590826
• Log P: 1.3593124
• Molar Refractivity: 90.6262 cm^3
• Polarizability: 34.62472 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.97
• LOG S: -1.11
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 5