N4-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 751714
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: Nc1nc(NC(c2ccc(cc2)n2cncn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H22N8/c1-12(13-2-4-14(5-3-13)26-11-21-10-22-26)23-17-15-6-8-20-9-7-16(15)24-18(19)25-17/h2-5,10-12,20H,6-9H2,1H3,(H3,19,23,24,25)
• InChIKey: ZRMKAZUXFKKKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.575207
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.241555
• LogD (pH = 7.4): -0.7529047
• Log P: 1.4239001
• Molar Refractivity: 105.178 cm^3
• Polarizability: 38.286156 Å^3
• Polar Surface Area: 106.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.23
• LOG S: -1.8
• Polar Surface Area: 106.57 Å^2
• Rotatable Bonds: 4