2-amino-N-(2-methylpropyl)-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 530107
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(C(=O)N(Cc2ncccc2)CC(C)C)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1cnc(nc1c1ccccc1)N)Cc1ccccn1)C
• InChI: InChI=1S/C21H23N5O/c1-15(2)13-26(14-17-10-6-7-11-23-17)20(27)18-12-24-21(22)25-19(18)16-8-4-3-5-9-16/h3-12,15H,13-14H2,1-2H3,(H2,22,24,25)
• InChIKey: BRXJHNAAJBFEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(2-methylpropyl)-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-(2-methylpropyl)-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-amino-N-isobutyl-4-phenyl-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.801422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0443404
• LogD (pH = 7.4): 3.0629966
• Log P: 3.0632393
• Molar Refractivity: 106.6824 cm^3
• Polarizability: 41.383068 Å^3
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -2.11
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 6