3-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 746003
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NC1(CN3CCOCC3)CCCC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-23-14-21-17-12-15(4-5-16(17)19(23)26)18(25)22-20(6-2-3-7-20)13-24-8-10-27-11-9-24/h4-5,12,14H,2-3,6-11,13H2,1H3,(H,22,25)
• InChIKey: GVRWHVMVDNALKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: 3-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxoquinazoline-7-carboxamide
• Synonyms: 3-methyl-N-[1-(morpholin-4-ylmethyl)cyclopentyl]-4-oxo-3,4-dihydroquinazoline-7-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.1676 cm^3
• Polarizability: 38.855274 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.151996
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2670401
• LogD (pH = 7.4): 0.99304616
• Log P: 1.1013489

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.4