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

• ChemBase ID: 651787
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: n1[nH]c(cc1CNc1c2c(ncn1)CCNCC2)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C14H20N6O/c1-21-8-11-6-10(19-20-11)7-16-14-12-2-4-15-5-3-13(12)17-9-18-14/h6,9,15H,2-5,7-8H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: IGZFKGHDDMJARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.781861
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.243618
• LogD (pH = 7.4): -2.1426637
• Log P: -0.060400065
• Molar Refractivity: 83.1868 cm^3
• Polarizability: 30.311108 Å^3
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.5
• LOG S: -1.18
• Polar Surface Area: 87.75 Å^2
• Rotatable Bonds: 5