N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 453684
• Molecular Formular: C19H20N4S
• Molecular Mass: 336.4539
• Monoisotopic Mass: 336.14086766
• SMILES: n1c(ncc2c1CCCC2NCc1sc(cc1)C)c1cnccc1
• Canonical SMILES: Cc1ccc(s1)CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C19H20N4S/c1-13-7-8-15(24-13)11-21-17-5-2-6-18-16(17)12-22-19(23-18)14-4-3-9-20-10-14/h3-4,7-10,12,17,21H,2,5-6,11H2,1H3
• InChIKey: IWRZMCCKABAGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: N-[(5-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• Synonyms: N-[(5-methyl-2-thienyl)methyl]-2-(3-pyridinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0967522
• LogD (pH = 7.4): 2.8425925
• Log P: 3.86139
• Molar Refractivity: 107.5413 cm^3
• Polarizability: 37.8538 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -4.31
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4