2-cyclopropyl-5-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 506882
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C16H23N3O3/c1-2-16(10-20)6-3-7-19(9-16)15(22)12-8-17-13(11-4-5-11)18-14(12)21/h8,11,20H,2-7,9-10H2,1H3,(H,17,18,21)
• InChIKey: RPLQKNPGAXQFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-cyclopropyl-5-[3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-3H-pyrimidin-4-one
• Synonyms: 2-cyclopropyl-5-{[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Polarizability: 31.574644 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.947184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25536194
• LogD (pH = 7.4): 0.2447566
• Log P: 0.2555022
• Molar Refractivity: 81.8262 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -2.36