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

• ChemBase ID: 448323
• Molecular Formular: C15H23N7
• Molecular Mass: 301.39002
• Monoisotopic Mass: 301.20149377
• SMILES: n1c(nc2c(c1NCCc1n(cnn1)C)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2nncn2C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C15H23N7/c1-21(2)15-18-12-7-5-4-6-11(12)14(19-15)16-9-8-13-20-17-10-22(13)3/h10H,4-9H2,1-3H3,(H,16,18,19)
• InChIKey: KVNFRKADPRPJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17912269
• LogD (pH = 7.4): 1.1449711
• Log P: 1.4093778
• Molar Refractivity: 91.3693 cm^3
• Polarizability: 31.890785 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.65
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 5