N2,N2-dimethyl-N4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 763488
• Molecular Formular: C18H27N7
• Molecular Mass: 341.45388
• Monoisotopic Mass: 341.2327939
• SMILES: n1c(nc2c(c1NCc1nn3c(c1)CNCCC3)CCCC2)N(C)C
• Canonical SMILES: CN(c1nc(NCc2cc3n(n2)CCCNC3)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H27N7/c1-24(2)18-21-16-7-4-3-6-15(16)17(22-18)20-11-13-10-14-12-19-8-5-9-25(14)23-13/h10,19H,3-9,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: ZHVFTLYNUZEBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~4~-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.479616
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6151552
• LogD (pH = 7.4): 0.33063364
• Log P: 1.8305609
• Molar Refractivity: 113.6783 cm^3
• Polarizability: 37.301617 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.65
• LOG S: -2.94
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4