N-[3-(1H-indazol-1-yl)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase ID: 513630
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: c1(nc(c2c(n1)CCCC2)C(=O)NCCCn1ncc2c1cccc2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C23H28N6O/c30-22(24-12-7-15-29-20-11-4-1-8-17(20)16-25-29)21-18-9-2-3-10-19(18)26-23(27-21)28-13-5-6-14-28/h1,4,8,11,16H,2-3,5-7,9-10,12-15H2,(H,24,30)
• InChIKey: YRPJVEGQAYYZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydro-4-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3369434
• LogD (pH = 7.4): 3.337116
• Log P: 3.3371181
• Molar Refractivity: 129.4849 cm^3
• Polarizability: 45.066196 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.78
• LOG S: -7.22
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6