4-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 693762
• Molecular Formular: C24H27N5O3S
• Molecular Mass: 465.56788
• Monoisotopic Mass: 465.18346075
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1n[nH]c(=O)c2c1cccc2)SCC1CCCO1
• InChI: InChI=1S/C24H27N5O3S/c1-15-12-25-24(33-14-17-7-5-11-32-17)26-20(15)16-6-4-10-29(13-16)23(31)21-18-8-2-3-9-19(18)22(30)28-27-21/h2-3,8-9,12,16-17H,4-7,10-11,13-14H2,1H3,(H,28,30)
• InChIKey: UVFIJQPKJYSLDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidine-1-carbonyl)-2H-phthalazin-1-one
• Synonyms: 4-[(3-{5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)carbonyl]-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.809576
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0478032
• LogD (pH = 7.4): 3.0476851
• Log P: 3.0478354
• Molar Refractivity: 128.5088 cm^3
• Polarizability: 48.3571 Å^3
• Polar Surface Area: 96.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.49
• LOG S: -6.51
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 5