N2,N2-dimethyl-N5-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase ID: 551511
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: c1(nc2c(cn1)C(NCc1cnccc1)CCC2)N(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NCc1cccnc1)C
• InChI: InChI=1S/C16H21N5/c1-21(2)16-19-11-13-14(6-3-7-15(13)20-16)18-10-12-5-4-8-17-9-12/h4-5,8-9,11,14,18H,3,6-7,10H2,1-2H3
• InChIKey: WZADMABRVXOFIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N5-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N5-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~5~-(3-pyridinylmethyl)-5,6,7,8-tetrahydro-2,5-quinazolinediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.91870445
• LogD (pH = 7.4): 0.79699475
• Log P: 1.7644237
• Molar Refractivity: 84.5586 cm^3
• Polarizability: 31.977709 Å^3
• Polar Surface Area: 53.94 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: 0.6
• LOG S: -2.92
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 3