7-chloro-2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine

• ChemBase ID: 443152
• Molecular Formular: C23H28ClN5OS
• Molecular Mass: 458.01932
• Monoisotopic Mass: 457.17030922
• SMILES: n1c(sc2c1CCCC2)CN(Cc1nc(c2c(n1)cc(cc2)Cl)NCC1OCCC1)C
• Canonical SMILES: CN(Cc1nc(NCC2CCCO2)c2c(n1)cc(cc2)Cl)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H28ClN5OS/c1-29(14-22-27-18-6-2-3-7-20(18)31-22)13-21-26-19-11-15(24)8-9-17(19)23(28-21)25-12-16-5-4-10-30-16/h8-9,11,16H,2-7,10,12-14H2,1H3,(H,25,26,28)
• InChIKey: ASMKFUCXBDRDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• IUPAC Traditional name: 7-chloro-2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-N-(oxolan-2-ylmethyl)quinazolin-4-amine
• Synonyms: 7-chloro-2-{[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methyl}-N-(tetrahydro-2-furanylmethyl)-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.372086
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.75437
• LogD (pH = 7.4): 4.844985
• Log P: 4.846272
• Molar Refractivity: 126.5652 cm^3
• Polarizability: 49.11754 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.61
• LOG S: -6.05
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7