2-amino-6-(2-methylpropyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide

• ChemBase ID: 377589
• Molecular Formular: C18H25N7O
• Molecular Mass: 355.4374
• Monoisotopic Mass: 355.21205846
• SMILES: n1c(nc(cc1C(=O)NC1CN(c2nccnc2)CCC1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NC1CCCN(C1)c1cnccn1)C
• InChI: InChI=1S/C18H25N7O/c1-12(2)8-14-9-15(24-18(19)23-14)17(26)22-13-4-3-7-25(11-13)16-10-20-5-6-21-16/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,22,26)(H2,19,23,24)
• InChIKey: NLCMDQGNTWDUCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2-methylpropyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide
• IUPAC Traditional name: 2-amino-6-(2-methylpropyl)-N-[1-(pyrazin-2-yl)piperidin-3-yl]pyrimidine-4-carboxamide
• Synonyms: 2-amino-6-isobutyl-N-(1-pyrazin-2-ylpiperidin-3-yl)pyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.234433
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.4569571
• LogD (pH = 7.4): 1.4576886
• Log P: 1.457698
• Molar Refractivity: 101.0683 cm^3
• Polarizability: 37.252724 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -3.49
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 5