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

• ChemBase ID: 319984
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(c2c(ncn1)CCNCC2)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(c1ncnc2c1CCNCC2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H20N6O/c1-24(18-15-4-7-19-8-5-16(15)21-12-22-18)11-14-9-17(23-25-14)13-3-2-6-20-10-13/h2-3,6,9-10,12,19H,4-5,7-8,11H2,1H3
• InChIKey: TYRDIUJUWQYHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7032945
• LogD (pH = 7.4): -0.5844186
• Log P: 1.4933817
• Molar Refractivity: 96.7386 cm^3
• Polarizability: 36.99542 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.23
• LOG S: -2.15
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4