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

• ChemBase ID: 748507
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: n1(c(=O)[nH]c(cc1=O)C)CCN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCn1c(=O)cc([nH]c1=O)C
• InChI: InChI=1S/C15H22N4O3/c1-11-8-14(21)19(15(22)17-11)7-6-18-5-3-4-13(10-18)9-16-12(2)20/h4,8H,3,5-7,9-10H2,1-2H3,(H,16,20)(H,17,22)
• InChIKey: PHOPKPGMDNBYSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.860258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2380173
• LogD (pH = 7.4): -1.5437671
• Log P: -1.0919908
• Molar Refractivity: 84.9668 cm^3
• Polarizability: 31.608 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.64
• LOG S: -2.2
• Polar Surface Area: 87.2 Å^2
• Rotatable Bonds: 5