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

• ChemBase ID: 679043
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(=O)n(ncc2c1cccc2)CCNc1nc(nc2c1CCNCC2)C
• Canonical SMILES: Cc1nc(NCCn2ncc3c(c2=O)cccc3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6O/c1-13-23-17-7-9-20-8-6-16(17)18(24-13)21-10-11-25-19(26)15-5-3-2-4-14(15)12-22-25/h2-5,12,20H,6-11H2,1H3,(H,21,23,24)
• InChIKey: JUNFFIHJDNRRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.539383
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5675495
• LogD (pH = 7.4): -0.3186645
• Log P: 1.8126036
• Molar Refractivity: 103.694 cm^3
• Polarizability: 37.389374 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.55
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4