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

• ChemBase ID: 699836
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: c12c(ncnc1CCN(Cc1cscc1)CC2)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1ncnc2c1CCN(CC2)Cc1ccsc1
• InChI: InChI=1S/C18H22N6S/c1-23-10-15(9-22-23)8-19-18-16-2-5-24(11-14-4-7-25-12-14)6-3-17(16)20-13-21-18/h4,7,9-10,12-13H,2-3,5-6,8,11H2,1H3,(H,19,20,21)
• InChIKey: BPWJMCHDASGQAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.93963397
• Log P: 2.0739892
• Molar Refractivity: 114.4935 cm^3
• Polarizability: 37.77194 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.166794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81592995

供应商提供(Chembridge)

• Log P: 1.61
• LOG S: -2.15
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1