N2,N2-dimethyl-N4-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 328395
• Molecular Formular: C15H23N7
• Molecular Mass: 301.39002
• Monoisotopic Mass: 301.20149377
• SMILES: n1c(c2c(nc1N(C)C)CCCC2)NC(c1n(cnn1)C)C
• Canonical SMILES: CN(c1nc(NC(c2nncn2C)C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C15H23N7/c1-10(14-20-16-9-22(14)4)17-13-11-7-5-6-8-12(11)18-15(19-13)21(2)3/h9-10H,5-8H2,1-4H3,(H,17,18,19)
• InChIKey: TWXLCHMKDHZBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N4-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N4-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~4~-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.965702
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20097111
• LogD (pH = 7.4): 1.512666
• Log P: 1.7411294
• Molar Refractivity: 91.1638 cm^3
• Polarizability: 31.96495 Å^3
• Polar Surface Area: 71.76 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: 1.36
• LOG S: -2.56
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4