N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 443660
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C22H29N5O2/c28-21-20(13-24-16-25-21)22(29)27(15-18-4-3-9-23-12-18)14-17-7-10-26(11-8-17)19-5-1-2-6-19/h3-4,9,12-13,16-17,19H,1-2,5-8,10-11,14-15H2,(H,24,25,28)
• InChIKey: PHMBNRLMVPKRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(1-cyclopentylpiperidin-4-yl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.088352
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.495888
• LogD (pH = 7.4): -1.3921318
• Log P: 0.15836821
• Molar Refractivity: 111.6871 cm^3
• Polarizability: 42.979702 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -2.29
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6