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

• ChemBase ID: 780558
• Molecular Formular: C19H28N6
• Molecular Mass: 340.46582
• Monoisotopic Mass: 340.23754493
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)CNc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C19H28N6/c1-13-4-6-14(7-5-13)17(25(2)3)12-22-18-15-8-10-21-11-9-16(15)23-19(20)24-18/h4-7,17,21H,8-12H2,1-3H3,(H3,20,22,23,24)
• InChIKey: VWAWRDLCNKQIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.598555
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.549146
• LogD (pH = 7.4): -1.4029164
• Log P: 2.1998591
• Molar Refractivity: 105.9539 cm^3
• Polarizability: 39.075405 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.45
• LOG S: -2.77
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5