2-(5-amino-3-methyl-1H-pyrazol-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase ID: 115529
• Molecular Formular: C12H15N5O
• Molecular Mass: 245.2804
• Monoisotopic Mass: 245.12766013
• SMILES: n1(c2[nH]c(=O)c3c(n2)CCCC3)c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C12H15N5O/c1-7-6-10(13)17(16-7)12-14-9-5-3-2-4-8(9)11(18)15-12/h6H,2-5,13H2,1H3,(H,14,15,18)
• InChIKey: BPJDVEDTRPXBRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC Traditional name: 2-(5-amino-3-methylpyrazol-1-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• Synonyms: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD11986609
• PubChem SID: 162101323
• PubChem CID: 33677644

CALCULATED PROPERTIES

• Acid pKa: 10.778398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3284565
• LogD (pH = 7.4): 0.33490878
• Log P: 0.33515468
• Molar Refractivity: 79.2353 cm^3
• Polarizability: 25.028439 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.68806

Product Information

• Purity: 94.8%