N-(1-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

• ChemBase ID: 420869
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(=O)[nH]c(=O)[nH]2)CC1)NC(=O)C1CCCC1
• Canonical SMILES: O=c1cc(CN2CCC(CC2)n2nccc2NC(=O)C2CCCC2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H26N6O3/c26-17-11-14(21-19(28)23-17)12-24-9-6-15(7-10-24)25-16(5-8-20-25)22-18(27)13-3-1-2-4-13/h5,8,11,13,15H,1-4,6-7,9-10,12H2,(H,22,27)(H2,21,23,26,28)
• InChIKey: LBISTBKIQPPQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(2-{1-[(2,6-dioxo-1,3-dihydropyrimidin-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopentanecarboxamide
• Synonyms: N-(1-{1-[(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.69099
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5448419
• LogD (pH = 7.4): -0.008913528
• Log P: 0.24229574
• Molar Refractivity: 116.2008 cm^3
• Polarizability: 39.300888 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.44
• LOG S: -3.25
• Polar Surface Area: 115.88 Å^2
• Rotatable Bonds: 5