N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine

• ChemBase ID: 330069
• Molecular Formular: C23H22N6
• Molecular Mass: 382.46098
• Monoisotopic Mass: 382.19059473
• SMILES: n1c(nncc1c1c2c(ccc1)cccc2)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2nncc(n2)c2cccc3c2cccc3)nc2c1CCCC2
• InChI: InChI=1S/C23H22N6/c1-15-17-9-4-5-12-20(17)27-22(26-15)14-24-23-28-21(13-25-29-23)19-11-6-8-16-7-2-3-10-18(16)19/h2-3,6-8,10-11,13H,4-5,9,12,14H2,1H3,(H,24,28,29)
• InChIKey: HOYRSKMGMJZHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine
• Synonyms: N-[(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)methyl]-5-(1-naphthyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.997407
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.858266
• LogD (pH = 7.4): 3.858238
• Log P: 3.8583455
• Molar Refractivity: 116.3773 cm^3
• Polarizability: 45.210148 Å^3
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.17
• LOG S: -6.31
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 4