{1-[1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase ID: 627924
• Molecular Formular: C25H30N4O3S
• Molecular Mass: 466.5957
• Monoisotopic Mass: 466.20386184
• SMILES: c1(N2C(C(=O)N3CCC(C(c4sccc4)O)CC3)CCC2)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C25H30N4O3S/c1-16-19-15-18(32-2)7-8-20(19)27-25(26-16)29-11-3-5-21(29)24(31)28-12-9-17(10-13-28)23(30)22-6-4-14-33-22/h4,6-8,14-15,17,21,23,30H,3,5,9-13H2,1-2H3
• InChIKey: ADGKCPCPGDIIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC Traditional name: {1-[1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• Synonyms: {1-[1-(6-methoxy-4-methyl-2-quinazolinyl)prolyl]-4-piperidinyl}(2-thienyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816725
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.361899
• LogD (pH = 7.4): 3.397052
• Log P: 3.3975198
• Molar Refractivity: 128.9313 cm^3
• Polarizability: 50.337086 Å^3
• Polar Surface Area: 78.79 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: 3.5
• LOG S: -4.73
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4