4,6,7-trimethyl-2-{4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline

• ChemBase ID: 345221
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C23H29N5/c1-16-13-21-19(4)25-23(26-22(21)14-17(16)2)28-10-6-9-27(11-12-28)15-20-8-5-7-18(3)24-20/h5,7-8,13-14H,6,9-12,15H2,1-4H3
• InChIKey: FJUNZLBPAPBYBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,7-trimethyl-2-{4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline
• IUPAC Traditional name: 4,6,7-trimethyl-2-{4-[(6-methylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}quinazoline
• Synonyms: 4,6,7-trimethyl-2-{4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl}quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0353792
• LogD (pH = 7.4): 3.6705506
• Log P: 3.9968274
• Molar Refractivity: 115.2895 cm^3
• Polarizability: 44.831413 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.99
• LOG S: -4.68
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3