N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 698466
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(C(=O)NC2c3c(nc(N4CCC(CC4)CO)nc3)CCC2)n(ncc1)C
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1ccnn1C
• InChI: InChI=1S/C19H26N6O2/c1-24-17(5-8-21-24)18(27)22-15-3-2-4-16-14(15)11-20-19(23-16)25-9-6-13(12-26)7-10-25/h5,8,11,13,15,26H,2-4,6-7,9-10,12H2,1H3,(H,22,27)
• InChIKey: WWDLGZHLXZJYHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-2-methylpyrazole-3-carboxamide
• Synonyms: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435121
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6184679
• LogD (pH = 7.4): 0.6245076
• Log P: 0.6245852
• Molar Refractivity: 114.7658 cm^3
• Polarizability: 38.222134 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.66
• LOG S: -5.13
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 4