1-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 733075
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H23N5O3/c1-14-13-19-6-3-15(14)21-7-2-8-22(12-11-21)17(25)5-10-23-9-4-16(24)20-18(23)26/h3-4,6,9,13H,2,5,7-8,10-12H2,1H3,(H,20,24,26)
• InChIKey: PZYKYEWQEHOWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857274
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1667502
• LogD (pH = 7.4): -1.1083896
• Log P: -0.5746572
• Molar Refractivity: 97.5639 cm^3
• Polarizability: 36.408768 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.25
• LOG S: -2.9
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 4