2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-4,6,7-trimethylquinazoline

• ChemBase ID: 382713
• Molecular Formular: C28H32N6O
• Molecular Mass: 468.59328
• Monoisotopic Mass: 468.26375967
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C28H32N6O/c1-19-14-25-21(3)31-28(32-26(25)15-20(19)2)34-11-5-10-33(12-13-34)18-22-16-29-27(30-17-22)23-6-8-24(35-4)9-7-23/h6-9,14-17H,5,10-13,18H2,1-4H3
• InChIKey: IALOVWXMNDLQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-4,6,7-trimethylquinazoline
• IUPAC Traditional name: 2-(4-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-4,6,7-trimethylquinazoline
• Synonyms: 2-(4-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-1,4-diazepan-1-yl)-4,6,7-trimethylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.823427
• LogD (pH = 7.4): 4.6109343
• Log P: 5.2723765
• Molar Refractivity: 151.9157 cm^3
• Polarizability: 54.96163 Å^3
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.68
• LOG S: -6.2
• Polar Surface Area: 67.27 Å^2
• Rotatable Bonds: 4