3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

• ChemBase ID: 695167
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(nc(nc2c1CCCC2)N)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Nc1nc(N(CCC(c2ccccc2)O)C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H24N4O/c1-22(12-11-16(23)13-7-3-2-4-8-13)17-14-9-5-6-10-15(14)20-18(19)21-17/h2-4,7-8,16,23H,5-6,9-12H2,1H3,(H2,19,20,21)
• InChIKey: AUYIRCKGCPNMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)(methyl)amino]-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)(methyl)amino]-1-phenylpropan-1-ol
• Synonyms: 3-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)(methyl)amino]-1-phenylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.442485
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3833379
• LogD (pH = 7.4): 2.6994474
• Log P: 3.082365
• Molar Refractivity: 94.6097 cm^3
• Polarizability: 34.868828 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.45
• LOG S: -4.19
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5