N-(2-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 428252
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(=CCC1)CCNC(=O)N1CCCC1
• Canonical SMILES: O=c1cc(CN2CCC=C(C2)CCNC(=O)N2CCCC2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H25N5O3/c23-15-10-14(19-16(24)20-15)12-21-7-3-4-13(11-21)5-6-18-17(25)22-8-1-2-9-22/h4,10H,1-3,5-9,11-12H2,(H,18,25)(H2,19,20,23,24)
• InChIKey: CKQWUGXNQIYVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(2-{1-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}ethyl)pyrrolidine-1-carboxamide
• Synonyms: N-(2-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}ethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.690702
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6548865
• LogD (pH = 7.4): -1.1170433
• Log P: -0.8642096
• Molar Refractivity: 96.0876 cm^3
• Polarizability: 35.70927 Å^3
• Polar Surface Area: 93.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.43
• LOG S: -2.68
• Polar Surface Area: 101.3 Å^2
• Rotatable Bonds: 5