1-{5-[(2,3-dihydro-1H-inden-2-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol

• ChemBase ID: 365795
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: c1(nc2c(C(NC3Cc4c(C3)cccc4)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC1Cc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C24H32N4O/c1-24(2)13-21(26-18-11-16-5-3-4-6-17(16)12-18)20-15-25-23(27-22(20)14-24)28-9-7-19(29)8-10-28/h3-6,15,18-19,21,26,29H,7-14H2,1-2H3
• InChIKey: KHAIMSDJPWPAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2,3-dihydro-1H-inden-2-yl)amino]-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-ol
• IUPAC Traditional name: 1-[5-(2,3-dihydro-1H-inden-2-ylamino)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]piperidin-4-ol
• Synonyms: 1-[5-(2,3-dihydro-1H-inden-2-ylamino)-7,7-dimethyl-5,6,7,8-tetrahydro-2-quinazolinyl]-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -5.37
• Polar Surface Area: 61.28 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.177565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09924012
• LogD (pH = 7.4): 1.1769805
• Log P: 3.2755387
• Molar Refractivity: 117.1983 cm^3
• Polarizability: 44.77977 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 3