2-tert-butyl-N-(5,6-dimethylpyrimidin-4-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase ID: 723393
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1Nc1c(c(ncn1)C)C)(C)C
• Canonical SMILES: Cc1ncnc(c1C)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H29N5/c1-12-13(2)22-11-23-17(12)24-15-8-20(6,7)9-16-14(15)10-21-18(25-16)19(3,4)5/h10-11,15H,8-9H2,1-7H3,(H,22,23,24)
• InChIKey: REPJUZQJCKABPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-(5,6-dimethylpyrimidin-4-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC Traditional name: 2-tert-butyl-N-(5,6-dimethylpyrimidin-4-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-amine
• Synonyms: 2-tert-butyl-N-(5,6-dimethylpyrimidin-4-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.557577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9488523
• LogD (pH = 7.4): 4.4454465
• Log P: 4.4577465
• Molar Refractivity: 103.2477 cm^3
• Polarizability: 38.53519 Å^3
• Polar Surface Area: 63.59 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: 4.17
• LOG S: -5.24
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 3