2-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 364073
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n12c(nc(cc1N(Cc1[nH]c(=O)c3c(n1)cccc3)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N(Cc1nc2ccccc2c(=O)[nH]1)C)C(C)C
• InChI: InChI=1S/C20H22N6O/c1-12(2)16-10-19(26-18(22-16)9-13(3)24-26)25(4)11-17-21-15-8-6-5-7-14(15)20(27)23-17/h5-10,12H,11H2,1-4H3,(H,21,23,27)
• InChIKey: IBLJJQXOJNLWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]-3H-quinazolin-4-one
• Synonyms: 2-{[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.649796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8305535
• LogD (pH = 7.4): 2.8292224
• Log P: 2.8313394
• Molar Refractivity: 116.6707 cm^3
• Polarizability: 38.662754 Å^3
• Polar Surface Area: 74.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.33
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4