N4-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 841305
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: CN(CCC(c1ccccc1)Nc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C19H28N6/c1-25(2)13-10-16(14-6-4-3-5-7-14)22-18-15-8-11-21-12-9-17(15)23-19(20)24-18/h3-7,16,21H,8-13H2,1-2H3,(H3,20,22,23,24)
• InChIKey: QGLHFMSJOAXNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-[3-(dimethylamino)-1-phenylpropyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-[3-(dimethylamino)-1-phenylpropyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.560658
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.2001185
• LogD (pH = 7.4): -2.215116
• Log P: 1.7463976
• Molar Refractivity: 105.7781 cm^3
• Polarizability: 39.153946 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: 4
• H Donor: 3
• Log P: 1.98
• LOG S: -2.37
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 6