2-cyclopropyl-4-hydroxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 666504
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccccc2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-21-19(14-24-20(25-21)17-9-10-17)22(28)26(15-18-8-4-5-12-23-18)13-11-16-6-2-1-3-7-16/h1-8,12,14,17H,9-11,13,15H2,(H,24,25,27)
• InChIKey: FVUZQEKUAQTHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.885937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1492333
• LogD (pH = 7.4): 4.166647
• Log P: 4.1670156
• Molar Refractivity: 107.2132 cm^3
• Polarizability: 40.513287 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -1.94
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7