4-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 641171
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3)N)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C16H19N5O2/c1-10-8-12(9-14(22)19-10)15(23)21-6-3-11(4-7-21)13-2-5-18-16(17)20-13/h2,5,8-9,11H,3-4,6-7H2,1H3,(H,19,22)(H2,17,18,20)
• InChIKey: OXUXHMCQCBCWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-[4-(2-aminopyrimidin-4-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 4-{[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.38111308
• LogD (pH = 7.4): -0.3783213
• Log P: -0.37817994
• Molar Refractivity: 89.1776 cm^3
• Polarizability: 32.282288 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.78
• LOG S: -2.13
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 2