4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 321420
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Nc1nc(N2CCC(CC2)c2noc(n2)C)c2c(n1)CCCC2
• InChI: InChI=1S/C16H22N6O/c1-10-18-14(21-23-10)11-6-8-22(9-7-11)15-12-4-2-3-5-13(12)19-16(17)20-15/h11H,2-9H2,1H3,(H2,17,19,20)
• InChIKey: KHMAWSBCQQPHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.694384
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0638916
• LogD (pH = 7.4): 2.3652556
• Log P: 2.7324922
• Molar Refractivity: 90.6466 cm^3
• Polarizability: 32.20509 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -4.31
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 2