N2-(2-methoxyethyl)-N4-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 725879
• Molecular Formular: C18H29N7O
• Molecular Mass: 359.46916
• Monoisotopic Mass: 359.24335858
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)NC(c1cn(nc1)C)CC
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)NC(c1cnn(c1)C)CC
• InChI: InChI=1S/C18H29N7O/c1-4-15(13-11-21-25(2)12-13)22-17-14-5-7-19-8-6-16(14)23-18(24-17)20-9-10-26-3/h11-12,15,19H,4-10H2,1-3H3,(H2,20,22,23,24)
• InChIKey: UQDKQMKYECIJNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(2-methoxyethyl)-N4-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N2-(2-methoxyethyl)-N4-[1-(1-methylpyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~2~-(2-methoxyethyl)-N~4~-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.530659
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.3046873
• LogD (pH = 7.4): -0.93916327
• Log P: 1.2297124
• Molar Refractivity: 117.6065 cm^3
• Polarizability: 38.732395 Å^3
• Polar Surface Area: 88.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.45
• LOG S: -1.74
• Polar Surface Area: 88.92 Å^2
• Rotatable Bonds: 8