4-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 484195
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: Nc1nc(NCc2n[nH]c(=O)c3c2cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H19N7O/c18-17-21-13-6-8-19-7-5-12(13)15(22-17)20-9-14-10-3-1-2-4-11(10)16(25)24-23-14/h1-4,19H,5-9H2,(H,24,25)(H3,18,20,21,22)
• InChIKey: DMSWJAHJBKXBGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[({2-amino-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)methyl]-2H-phthalazin-1-one
• Synonyms: 4-{[(2-amino-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]methyl}phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.050693
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.2502303
• LogD (pH = 7.4): -1.756292
• Log P: 0.24159725
• Molar Refractivity: 98.048 cm^3
• Polarizability: 34.93717 Å^3
• Polar Surface Area: 117.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.44
• LOG S: -2.04
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 3