4,6,7-trimethyl-2-[4-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]quinazoline

• ChemBase ID: 358544
• Molecular Formular: C26H29N5
• Molecular Mass: 411.54196
• Monoisotopic Mass: 411.24229595
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2c3ncccc3ccc2)CCC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCCN(CC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C26H29N5/c1-18-15-23-20(3)28-26(29-24(23)16-19(18)2)31-12-6-11-30(13-14-31)17-22-8-4-7-21-9-5-10-27-25(21)22/h4-5,7-10,15-16H,6,11-14,17H2,1-3H3
• InChIKey: FAXUHJCATRWIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,7-trimethyl-2-[4-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• IUPAC Traditional name: 4,6,7-trimethyl-2-[4-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]quinazoline
• Synonyms: 4,6,7-trimethyl-2-[4-(8-quinolinylmethyl)-1,4-diazepan-1-yl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0084271
• LogD (pH = 7.4): 3.6781485
• Log P: 5.1593122
• Molar Refractivity: 127.2984 cm^3
• Polarizability: 50.66259 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.88
• LOG S: -5.82
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3