N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 761685
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1nc2ccccc2c(=O)[nH]1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H19N5O2/c1-23(10-15-11-6-2-5-9-14(11)21-22-15)18(25)16-19-13-8-4-3-7-12(13)17(24)20-16/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: BNBGJKSCFQLVLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3H-quinazoline-2-carboxamide
• Synonyms: N-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3,4-dihydroquinazoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.761111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6977068
• LogD (pH = 7.4): 1.563993
• Log P: 1.699921
• Molar Refractivity: 96.0919 cm^3
• Polarizability: 34.622738 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.09
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3