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

• ChemBase ID: 844273
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: c1(nc2c(C(NC3CCN(CC3)CC)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC1CCN(CC1)CC
• InChI: InChI=1S/C21H35N5O/c1-2-25-10-8-17(9-11-25)23-19-4-3-5-20-18(19)14-22-21(24-20)26-12-6-16(15-27)7-13-26/h14,16-17,19,23,27H,2-13,15H2,1H3
• InChIKey: MOZGOJIQAKMVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467148
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7546077
• LogD (pH = 7.4): -1.2337922
• Log P: 1.4198974
• Molar Refractivity: 110.8449 cm^3
• Polarizability: 42.388496 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: 1.25
• LOG S: -3.05
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 4