2-(pyridin-3-yl)-N-(thian-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 703167
• Molecular Formular: C18H22N4S
• Molecular Mass: 326.45908
• Monoisotopic Mass: 326.15651772
• SMILES: c12c(nc(nc2)c2cnccc2)CCCC1NC1CCSCC1
• Canonical SMILES: S1CCC(CC1)NC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C18H22N4S/c1-4-16(21-14-6-9-23-10-7-14)15-12-20-18(22-17(15)5-1)13-3-2-8-19-11-13/h2-3,8,11-12,14,16,21H,1,4-7,9-10H2
• InChIKey: QNXIFQCXXQTEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-N-(thian-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: 2-(pyridin-3-yl)-N-(thian-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: 2-(3-pyridinyl)-N-(tetrahydro-2H-thiopyran-4-yl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90969414
• LogD (pH = 7.4): 0.35134208
• Log P: 2.361302
• Molar Refractivity: 105.4356 cm^3
• Polarizability: 37.55838 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.65
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 3