4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 644628
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: C(=O)(N1C(c2ccc(CN(C)C)cc2)CCCC1)c1nc(nc2c1CCCC2)N
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C23H31N5O/c1-27(2)15-16-10-12-17(13-11-16)20-9-5-6-14-28(20)22(29)21-18-7-3-4-8-19(18)25-23(24)26-21/h10-13,20H,3-9,14-15H2,1-2H3,(H2,24,25,26)
• InChIKey: WSXSUSYJVSECKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-(2-{4-[(dimethylamino)methyl]phenyl}piperidine-1-carbonyl)-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-[(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)carbonyl]-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.913527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32833272
• LogD (pH = 7.4): 1.9589202
• Log P: 3.4856114
• Molar Refractivity: 117.8944 cm^3
• Polarizability: 44.117607 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -4.76
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4