1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 334369
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(N2C(C(=O)NCC=C)CCC2)nc(c2c(n1)ccc(c2)OCC)C
• Canonical SMILES: C=CCNC(=O)C1CCCN1c1nc(C)c2c(n1)ccc(c2)OCC
• InChI: InChI=1S/C19H24N4O2/c1-4-10-20-18(24)17-7-6-11-23(17)19-21-13(3)15-12-14(25-5-2)8-9-16(15)22-19/h4,8-9,12,17H,1,5-7,10-11H2,2-3H3,(H,20,24)
• InChIKey: VYXSKFMQPBGTFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(6-ethoxy-4-methylquinazolin-2-yl)-N-(prop-2-en-1-yl)pyrrolidine-2-carboxamide
• Synonyms: N-allyl-1-(6-ethoxy-4-methyl-2-quinazolinyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9269495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7507195
• LogD (pH = 7.4): 2.785655
• Log P: 2.7861197
• Molar Refractivity: 98.2309 cm^3
• Polarizability: 38.27672 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -4.11
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4