[1-(5-{[1-(propan-2-yl)piperidin-4-yl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase ID: 428151
• Molecular Formular: C22H37N5O
• Molecular Mass: 387.56208
• Monoisotopic Mass: 387.29981083
• SMILES: c1(nc2c(C(NC3CCN(CC3)C(C)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H37N5O/c1-16(2)26-12-8-18(9-13-26)24-20-4-3-5-21-19(20)14-23-22(25-21)27-10-6-17(15-28)7-11-27/h14,16-18,20,24,28H,3-13,15H2,1-2H3
• InChIKey: LWBBJVHFZOAUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-{[1-(propan-2-yl)piperidin-4-yl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: (1-{5-[(1-isopropylpiperidin-4-yl)amino]-5,6,7,8-tetrahydroquinazolin-2-yl}piperidin-4-yl)methanol
• Synonyms: (1-{5-[(1-isopropyl-4-piperidinyl)amino]-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467149
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.329223
• LogD (pH = 7.4): -0.9077994
• Log P: 1.8364725
• Molar Refractivity: 115.2637 cm^3
• Polarizability: 44.230854 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -3.4
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 4