N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 381804
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)NCC(N1CCCC1)c1occc1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)NCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H22N4O3/c1-23-13-22-16-11-14(6-7-15(16)20(23)26)19(25)21-12-17(18-5-4-10-27-18)24-8-2-3-9-24/h4-7,10-11,13,17H,2-3,8-9,12H2,1H3,(H,21,25)
• InChIKey: MXNAFBOUQYTTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]-3-methyl-4-oxoquinazoline-7-carboxamide
• Synonyms: N-[2-(2-furyl)-2-pyrrolidin-1-ylethyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.93253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90739256
• LogD (pH = 7.4): 0.8033007
• Log P: 1.291663
• Molar Refractivity: 104.005 cm^3
• Polarizability: 37.98236 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -3.3
• Polar Surface Area: 80.37 Å^2
• Rotatable Bonds: 5