2-(2-oxoazepan-1-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide

• ChemBase ID: 585548
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC(=O)CN1C(=O)CCCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1cccnc1)CN1CCCCCC1=O
• InChI: InChI=1S/C21H25N5O2/c27-19(14-26-11-3-1-2-9-20(26)28)24-17-7-4-8-18-16(17)13-23-21(25-18)15-6-5-10-22-12-15/h5-6,10,12-13,17H,1-4,7-9,11,14H2,(H,24,27)
• InChIKey: REQWMIBPRHXPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxoazepan-1-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• IUPAC Traditional name: 2-(2-oxoazepan-1-yl)-N-[2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-yl]acetamide
• Synonyms: 2-(2-oxoazepan-1-yl)-N-(2-pyridin-3-yl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.608591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2527401
• LogD (pH = 7.4): 1.2613517
• Log P: 1.261463
• Molar Refractivity: 115.4492 cm^3
• Polarizability: 40.899612 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -3.93
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 4