4-({[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 759215
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1n[nH]c(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H21N7O/c1-3-10-27-12-16(13(2)26-27)17-8-9-21-20(23-17)22-11-18-14-6-4-5-7-15(14)19(28)25-24-18/h4-9,12H,3,10-11H2,1-2H3,(H,25,28)(H,21,22,23)
• InChIKey: NZVGRTYTTIDNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-({[4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-yl]amino}methyl)-2H-phthalazin-1-one
• Synonyms: 4-({[4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-2-pyrimidinyl]amino}methyl)-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034132
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2071247
• LogD (pH = 7.4): 2.2091823
• Log P: 2.209299
• Molar Refractivity: 119.831 cm^3
• Polarizability: 40.741135 Å^3
• Polar Surface Area: 97.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.99
• LOG S: -3.64
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6