N-(3-aminopropyl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 584906
• Molecular Formular: C15H16Cl2N4O2
• Molecular Mass: 355.21914
• Monoisotopic Mass: 354.06503113
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCCN
• Canonical SMILES: NCCCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H16Cl2N4O2/c16-11-3-1-4-12(17)9(11)7-13-20-8-10(15(23)21-13)14(22)19-6-2-5-18/h1,3-4,8H,2,5-7,18H2,(H,19,22)(H,20,21,23)
• InChIKey: WUBDECYPLZBJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: N-(3-aminopropyl)-2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carboxamide
• Synonyms: N-(3-aminopropyl)-2-(2,6-dichlorobenzyl)-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.896604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.40172574
• LogD (pH = 7.4): 0.47182012
• Log P: 2.5306418
• Molar Refractivity: 90.7629 cm^3
• Polarizability: 34.22269 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.04
• LOG S: -3.53
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6