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

• ChemBase ID: 330070
• Molecular Formular: C19H19ClN6
• Molecular Mass: 366.84736
• Monoisotopic Mass: 366.13597232
• SMILES: n1c2c(c(nc1CNc1nc(c3cc(Cl)ccc3)cnn1)C)CCCC2
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H19ClN6/c1-12-15-7-2-3-8-16(15)24-18(23-12)11-21-19-25-17(10-22-26-19)13-5-4-6-14(20)9-13/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,21,25,26)
• InChIKey: QMYDEUVIOVATJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.012061
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4215648
• LogD (pH = 7.4): 3.4215593
• Log P: 3.4216638
• Molar Refractivity: 104.7319 cm^3
• Polarizability: 39.500877 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: 3.71
• LOG S: -6.04
• Polar Surface Area: 76.48 Å^2
• Rotatable Bonds: 4