N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 713913
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c12c(ncnc1CCN(C(=O)[C@@H]1OCCC1)CC2)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1ncnc2c1CCN(CC2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C18H24N6O2/c1-23-11-13(10-22-23)9-19-17-14-4-6-24(7-5-15(14)20-12-21-17)18(25)16-3-2-8-26-16/h10-12,16H,2-9H2,1H3,(H,19,20,21)/t16-/m1/s1
• InChIKey: GRZDZGDUTCYZIT-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(1-methylpyrazol-4-yl)methyl]-7-[(2R)-oxolane-2-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-[(2R)-tetrahydrofuran-2-ylcarbonyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.068336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.18641499
• LogD (pH = 7.4): 0.2388881
• Log P: 0.23960073
• Molar Refractivity: 110.786 cm^3
• Polarizability: 36.730446 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -2.77
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4