2-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 350535
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1c(noc1C)c1ccc(CNc2nc(nc3c2CCNCC3)C)cc1
• Canonical SMILES: Cc1nc(NCc2ccc(cc2)c2noc(n2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6O/c1-12-22-17-8-10-20-9-7-16(17)19(23-12)21-11-14-3-5-15(6-4-14)18-24-13(2)26-25-18/h3-6,20H,7-11H2,1-2H3,(H,21,22,23)
• InChIKey: MMKRLCCIEHGWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-methyl-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-methyl-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.67302
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6168313
• LogD (pH = 7.4): 0.6277599
• Log P: 2.7580807
• Molar Refractivity: 113.6693 cm^3
• Polarizability: 38.025917 Å^3
• Polar Surface Area: 88.76 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: 2.03
• LOG S: -2.48
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4