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

• ChemBase ID: 771959
• Molecular Formular: C20H19ClN4
• Molecular Mass: 350.84466
• Monoisotopic Mass: 350.12982431
• SMILES: n1c(ncc2c1CCCC2NCc1c(Cl)cccc1)c1cnccc1
• Canonical SMILES: Clc1ccccc1CNC1CCCc2c1cnc(n2)c1cccnc1
• InChI: InChI=1S/C20H19ClN4/c21-17-7-2-1-5-14(17)12-23-18-8-3-9-19-16(18)13-24-20(25-19)15-6-4-10-22-11-15/h1-2,4-7,10-11,13,18,23H,3,8-9,12H2
• InChIKey: ZGQARTKRLBHCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4073853
• LogD (pH = 7.4): 3.1633105
• Log P: 3.841077
• Molar Refractivity: 110.3999 cm^3
• Polarizability: 39.309563 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: 2.61
• LOG S: -4.31
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4