3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]propanamide

• ChemBase ID: 370143
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H19N5O3/c1-9-6-11(3)20(15(23)18-9)5-4-13(21)16-8-12-17-10(2)7-14(22)19-12/h6-7H,4-5,8H2,1-3H3,(H,16,21)(H,17,19,22)
• InChIKey: DEAVWLOWWINFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]propanamide
• Synonyms: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1114645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4386387
• LogD (pH = 7.4): -1.4459326
• Log P: -1.4385353
• Molar Refractivity: 86.3837 cm^3
• Polarizability: 31.570938 Å^3
• Polar Surface Area: 103.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.62
• LOG S: -1.44
• Polar Surface Area: 109.74 Å^2
• Rotatable Bonds: 5