2-(ethylamino)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 628270
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N(Cc1ccc(cc1)OC)CC1OCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1ccc(cc1)OC)CC1CCCO1
• InChI: InChI=1S/C20H26N4O3/c1-3-21-20-22-11-16(12-23-20)19(25)24(14-18-5-4-10-27-18)13-15-6-8-17(26-2)9-7-15/h6-9,11-12,18H,3-5,10,13-14H2,1-2H3,(H,21,22,23)
• InChIKey: GVVRYRFEEJHMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-(4-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316163
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8414041
• LogD (pH = 7.4): 1.8414898
• Log P: 1.8414909
• Molar Refractivity: 105.813 cm^3
• Polarizability: 39.333286 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -2.52
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 8