N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 389681
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1c(nc2c(c1NCc1noc(c1)C)CCNCC2)c1cnccc1
• Canonical SMILES: Cc1onc(c1)CNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-12-9-14(24-25-12)11-21-18-15-4-7-19-8-5-16(15)22-17(23-18)13-3-2-6-20-10-13/h2-3,6,9-10,19H,4-5,7-8,11H2,1H3,(H,21,22,23)
• InChIKey: GKDRTILIIAMTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(5-methylisoxazol-3-yl)methyl]-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.97707
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5387899
• LogD (pH = 7.4): -0.34824017
• Log P: 1.7577698
• Molar Refractivity: 107.9007 cm^3
• Polarizability: 36.24102 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: 0.06
• LOG S: -2.01