N4-[2-(7-methyl-1H-indol-3-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 705896
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: n1c(c2c(nc1N)CCNCC2)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: Nc1nc(NCCc2c[nH]c3c2cccc3C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N6/c1-12-3-2-4-14-13(11-23-17(12)14)5-10-22-18-15-6-8-21-9-7-16(15)24-19(20)25-18/h2-4,11,21,23H,5-10H2,1H3,(H3,20,22,24,25)
• InChIKey: PFGGKNXHSRHPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.23707
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1948042
• LogD (pH = 7.4): 0.328743
• Log P: 2.5088708
• Molar Refractivity: 104.1061 cm^3
• Polarizability: 39.00443 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.72
• LOG S: -2.97
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4