2-amino-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase ID: 490719
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(C(=O)NC2CN(c3ncccn3)CCC2)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H23N7O/c19-17-23-14-7-2-1-6-13(14)15(24-17)16(26)22-12-5-3-10-25(11-12)18-20-8-4-9-21-18/h4,8-9,12H,1-3,5-7,10-11H2,(H,22,26)(H2,19,23,24)
• InChIKey: RSSARRQERBHBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC Traditional name: 2-amino-N-[1-(pyrimidin-2-yl)piperidin-3-yl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• Synonyms: 2-amino-N-[1-(2-pyrimidinyl)-3-piperidinyl]-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.549364
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8139915
• LogD (pH = 7.4): 1.8165052
• Log P: 1.8165373
• Molar Refractivity: 100.3693 cm^3
• Polarizability: 36.46186 Å^3
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -4.02
• Polar Surface Area: 109.92 Å^2
• Rotatable Bonds: 3