[1-(5-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase ID: 548630
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(nc2c(cn1)C(NCc1c(nn(c1)CC)C)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1cn(nc1C)CC
• InChI: InChI=1S/C21H32N6O/c1-3-27-13-17(15(2)25-27)11-22-19-5-4-6-20-18(19)12-23-21(24-20)26-9-7-16(14-28)8-10-26/h12-13,16,19,22,28H,3-11,14H2,1-2H3
• InChIKey: ZXURGVPSVOMBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-{[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• Synonyms: [1-(5-{[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}-5,6,7,8-tetrahydro-2-quinazolinyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9395057
• LogD (pH = 7.4): 0.78670883
• Log P: 1.6767946
• Molar Refractivity: 123.5013 cm^3
• Polarizability: 42.30619 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.68
• LOG S: -4.82
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5