N4-cyclopentyl-7-(oxolane-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 791866
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(nc(nc2c1CCN(C(=O)C1COCC1)CC2)N)NC1CCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CCCC1)C(=O)C1CCOC1
• InChI: InChI=1S/C18H27N5O2/c19-18-21-15-6-9-23(17(24)12-7-10-25-11-12)8-5-14(15)16(22-18)20-13-3-1-2-4-13/h12-13H,1-11H2,(H3,19,20,21,22)
• InChIKey: VBKKMNDANKHESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-cyclopentyl-7-(oxolane-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-cyclopentyl-7-(oxolane-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-cyclopentyl-7-(tetrahydrofuran-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.719513
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14783162
• LogD (pH = 7.4): 0.9076446
• Log P: 0.9805419
• Molar Refractivity: 98.5856 cm^3
• Polarizability: 36.33504 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.82
• LOG S: -3.27
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3