2-cyclopropyl-N-(1-methylpiperidin-4-yl)-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 493769
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2ccncc2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-24-10-6-16(7-11-24)25(13-14-4-8-21-9-5-14)20(27)17-12-22-18(15-2-3-15)23-19(17)26/h4-5,8-9,12,15-16H,2-3,6-7,10-11,13H2,1H3,(H,22,23,26)
• InChIKey: AMIASEXRJJDHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-(1-methylpiperidin-4-yl)-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-(1-methylpiperidin-4-yl)-4-oxo-N-(pyridin-4-ylmethyl)-3H-pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-(1-methylpiperidin-4-yl)-6-oxo-N-(pyridin-4-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.934023
• LogD (pH = 7.4): -1.0885838
• Log P: -0.35288453
• Molar Refractivity: 102.3456 cm^3
• Polarizability: 39.30119 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.56
• LOG S: -1.41
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5