2-(ethylamino)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 726093
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C16H21N5O2/c1-3-17-16-19-10-13(11-20-16)15(23)18-8-5-9-21-12(2)6-4-7-14(21)22/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H,18,23)(H,17,19,20)
• InChIKey: PKPLFAYGCDUGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.036620606
• LogD (pH = 7.4): -0.036531925
• Log P: -0.036530606
• Molar Refractivity: 93.2433 cm^3
• Polarizability: 32.794735 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -2.86
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 7