2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase ID: 757375
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H30N4O3/c1-22(16(24)12-15-13-20-18(26)21-17(15)25)14-19(8-4-2-5-9-19)23-10-6-3-7-11-23/h13H,2-12,14H2,1H3,(H2,20,21,25,26)
• InChIKey: ASOXIXAISKDPMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-methyl-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• Synonyms: 2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.063999
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5448742
• LogD (pH = 7.4): -1.5055063
• Log P: 0.18871573
• Molar Refractivity: 99.2733 cm^3
• Polarizability: 38.473663 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: 2.01
• LOG S: -3.56
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 5