7-(1,2-oxazole-3-carbonyl)-N4-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 635608
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: n1c(c2c(nc1N)CCN(C(=O)c1nocc1)CC2)NCC1OCCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NCC1CCCO1)C(=O)c1nocc1
• InChI: InChI=1S/C17H22N6O3/c18-17-20-13-4-7-23(16(24)14-5-9-26-22-14)6-3-12(13)15(21-17)19-10-11-2-1-8-25-11/h5,9,11H,1-4,6-8,10H2,(H3,18,19,20,21)
• InChIKey: GMFYDHZTZFWXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,2-oxazole-3-carbonyl)-N4-(oxolan-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: 7-(1,2-oxazole-3-carbonyl)-N4-(oxolan-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: 7-(isoxazol-3-ylcarbonyl)-N~4~-(tetrahydrofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.716478
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6148389
• LogD (pH = 7.4): 0.443147
• Log P: 0.5166546
• Molar Refractivity: 98.1719 cm^3
• Polarizability: 35.15097 Å^3
• Polar Surface Area: 119.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.04
• LOG S: -2.23
• Polar Surface Area: 119.4 Å^2
• Rotatable Bonds: 4