3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase ID: 863589
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCC(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-15-12-16(2)24(20(26)22-15)10-8-19(25)23(14-18-7-5-11-27-18)13-17-6-3-4-9-21-17/h3-7,9,11-12H,8,10,13-14H2,1-2H3
• InChIKey: JHRMAMQXFAAAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7461445
• LogD (pH = 7.4): 0.763588
• Log P: 0.76381534
• Molar Refractivity: 101.6077 cm^3
• Polarizability: 38.332623 Å^3
• Polar Surface Area: 79.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.83
• LOG S: -1.28
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 7