N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 521981
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: n1c(nc2c(c1NCc1n[nH]c(c1)COC)CCCC2)N(C)C
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C16H24N6O/c1-22(2)16-18-14-7-5-4-6-13(14)15(19-16)17-9-11-8-12(10-23-3)21-20-11/h8H,4-7,9-10H2,1-3H3,(H,20,21)(H,17,18,19)
• InChIKey: YGYSBQNVZWEQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.779548
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.57572347
• LogD (pH = 7.4): 1.8930578
• Log P: 2.135878
• Molar Refractivity: 93.885 cm^3
• Polarizability: 33.60542 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.47
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 6