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

• ChemBase ID: 744060
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n1(nccc1)c1ccc(CNc2c3c(ncn2)CCNCC3)cc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H20N6/c1-8-23-24(11-1)15-4-2-14(3-5-15)12-20-18-16-6-9-19-10-7-17(16)21-13-22-18/h1-5,8,11,13,19H,6-7,9-10,12H2,(H,20,21,22)
• InChIKey: GPTADACDWYVUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.369205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3396358
• LogD (pH = 7.4): -0.23868017
• Log P: 1.8439847
• Molar Refractivity: 96.9387 cm^3
• Polarizability: 36.196938 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -1.86
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4